N-[2-(4-methoxyphenyl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 775766
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N1(C(=O)c2cnccc2)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C24H23N3O3/c1-30-19-12-10-17(11-13-19)20-7-2-3-8-21(20)26-23(28)22-9-5-15-27(22)24(29)18-6-4-14-25-16-18/h2-4,6-8,10-14,16,22H,5,9,15H2,1H3,(H,26,28)
• InChIKey: HBWFYULNRGCSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-(3-pyridinylcarbonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Log P: 3.073159
• Molar Refractivity: 116.0205 cm^3
• Polarizability: 44.998993 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.779351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0682752
• LogD (pH = 7.4): 3.0730953

供应商提供(Chembridge)

• Log P: 2.17
• LOG S: -4.91
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1