N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 446883
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O2/c1-20(28-31-24-9-5-6-10-25(24)32-28)30-26(34)15-17-29(18-16-27(35)33-29)19-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20H,15-19H2,1H3,(H,30,34)(H,31,32)(H,33,35)
• InChIKey: LJAZAOOBMCVKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.398663
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.027729
• LogD (pH = 7.4): 4.1357164
• Log P: 4.1373386
• 摩尔折射率: 135.9234 cm^3
• 极化性: 55.35693 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.23
• LOG S: -5.02
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8