N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 532888
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NC(c2ccccc2)CCn2cncc2)CCC(=O)N1
• InChI: InChI=1S/C27H32N4O3/c1-34-23-9-7-21(8-10-23)19-27(15-12-26(33)30-27)14-11-25(32)29-24(22-5-3-2-4-6-22)13-17-31-18-16-28-20-31/h2-10,16,18,20,24H,11-15,17,19H2,1H3,(H,29,32)(H,30,33)
• InChIKey: UENLQARLROXBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8980895
• LogD (pH = 7.4): 2.3622637
• Log P: 2.430907
• Molar Refractivity: 130.9951 cm^3
• Polarizability: 50.78938 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -3.9
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10