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

• ChemBase编号: 442346
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H30N2O4/c1-29-20-7-3-18(4-8-20)13-16-25-22(27)11-14-24(15-12-23(28)26-24)17-19-5-9-21(30-2)10-6-19/h3-10H,11-17H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: SZCNUKNFBFPYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.15622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.535243
• LogD (pH = 7.4): 2.5352433
• Log P: 2.5352433
• 摩尔折射率: 115.7372 cm^3
• 极化性: 45.059032 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: 2.59
• LOG S: -2.87
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8