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

• ChemBase ID: 656657
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccnc1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H22N4O2/c29-23(21-7-4-14-28(21)16-17-5-3-13-25-15-17)26-19-11-9-18(10-12-19)24-27-20-6-1-2-8-22(20)30-24/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,26,29)
• InChIKey: SHMXPZITEBPFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(3-pyridinylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1199484
• LogD (pH = 7.4): 3.4618325
• Log P: 3.598399
• Molar Refractivity: 125.8587 cm^3
• Polarizability: 45.86925 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -4.37
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5