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

• ChemBase ID: 618265
• Molecular Formular: C28H29ClN2O3
• Molecular Mass: 476.99446
• Monoisotopic Mass: 476.18667048
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC1=O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H29ClN2O3/c1-34-24-9-5-6-20(18-24)19-28(17-15-26(33)31-28)16-14-25(32)30-27(21-7-3-2-4-8-21)22-10-12-23(29)13-11-22/h2-13,18,27H,14-17,19H2,1H3,(H,30,32)(H,31,33)
• InChIKey: KUOJFCSPSJNMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 4.59
• LOG S: -5.12

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.660736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.792538
• LogD (pH = 7.4): 4.7925363
• Log P: 4.792538
• Molar Refractivity: 133.6066 cm^3
• Polarizability: 52.148132 Å^3
• Polar Surface Area: 67.43 Å^2