(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 648823
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)[C@H]2N(CC3CC3)CCC2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1CC1CC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(19-5-3-13-25(19)14-15-7-8-15)23-17-11-9-16(10-12-17)22-24-18-4-1-2-6-20(18)27-22/h1-2,4,6,9-12,15,19H,3,5,7-8,13-14H2,(H,23,26)/t19-/m0/s1
• InChIKey: CJKIAEQHVMCTHD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclopropylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclopropylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.838106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3627945
• LogD (pH = 7.4): 3.1311934
• Log P: 3.8721755
• Molar Refractivity: 115.345 cm^3
• Polarizability: 41.970505 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -4.98
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5