N-[(2,3-dimethoxyphenyl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 492410
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCc2c(c(OC)ccc2)OC)CCC1=O
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H32N2O4/c1-34-25-10-6-9-24(28(25)35-2)20-30-26(32)15-17-29(18-16-27(33)31-29)19-21-11-13-23(14-12-21)22-7-4-3-5-8-22/h3-14H,15-20H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: HVAFLTPPGOQPNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8938074
• LogD (pH = 7.4): 3.8938074
• Log P: 3.8938074
• 摩尔折射率: 136.1184 cm^3
• 极化性: 54.177578 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.01
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8