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OT antagonist 1 10mg

CAT: 0628-A19939-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19939-10Size:10 mg
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CAS Number
479080-38-1

Chemical Information

OT antagonist 1
CAS Number479080-38-1
PubChem CID9800560
IUPAC Name[(2S,4Z)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
Molecular FormulaC22H22N4O3
Molecular Weight390.4
XLogP3.7
Topological Polar Surface Area80.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity605
SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3C/C(=N\OC)/C[C@H]3C4=NC(=NO4)C
InChI
InChI=1S/C22H22N4O3/c1-14-6-4-5-7-19(14)16-8-10-17(11-9-16)22(27)26-13-18(25-28-3)12-20(26)21-23-15(2)24-29-21/h4-11,20H,12-13H2,1-3H3/b25-18-/t20-/m0/s1
InChIKey
PFGOHCJFGDEHAX-FVBVXOILSA-N
Chemical Structure
2D Structure
2D structure of OT antagonist 1
CAS: 479080-38-1
CID: 9800560
Formula: C22H22N4O3
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass390.16919058
Monoisotopic Mass390.16919058
Topological Polar Surface Area80.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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