3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase ID: 786291
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H29N3O3/c1-33-23-9-7-20(8-10-23)19-27(16-12-25(32)30-27)15-11-24(31)29-26(21-5-3-2-4-6-21)22-13-17-28-18-14-22/h2-10,13-14,17-18,26H,11-12,15-16,19H2,1H3,(H,29,31)(H,30,32)
• InChIKey: MZKIXUIVJQJUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide
• Synonyms: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[phenyl(4-pyridinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8645363
• LogD (pH = 7.4): 2.9692576
• Log P: 2.9708211
• Molar Refractivity: 126.6449 cm^3
• Polarizability: 49.389824 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.67
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8