(2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 576933
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: N1(C(=O)c2ocnc2)[C@H](C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnco1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H19N5O3/c28-21(18-6-3-11-27(18)22(29)19-12-23-13-30-19)24-15-9-7-14(8-10-15)20-25-16-4-1-2-5-17(16)26-20/h1-2,4-5,7-10,12-13,18H,3,6,11H2,(H,24,28)(H,25,26)/t18-/m0/s1
• InChIKey: GABKKVHLHMXSRC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(1,3-oxazol-5-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5092535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8166397
• LogD (pH = 7.4): 1.9717437
• Log P: 1.9741981
• Molar Refractivity: 121.177 cm^3
• Polarizability: 42.99459 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.7
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4