N-[2-(4-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 492845
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccncc1
• InChI: InChI=1S/C24H23N3O3/c1-30-19-10-8-17(9-11-19)20-5-2-3-6-21(20)26-23(28)22-7-4-16-27(22)24(29)18-12-14-25-15-13-18/h2-3,5-6,8-15,22H,4,7,16H2,1H3,(H,26,28)
• InChIKey: YIXBVVJHIXKVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: 1-isonicotinoyl-N-(4'-methoxy-2-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.779351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0704424
• LogD (pH = 7.4): 3.0731227
• Log P: 3.073159
• Molar Refractivity: 116.0205 cm^3
• Polarizability: 44.99837 Å^3
• Polar Surface Area: 71.53 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: 2.17
• LOG S: -5.0
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4