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

• ChemBase编号: 342839
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2c(OC)cccc2)CCC1=O
• Canonical SMILES: COc1ccccc1CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C27H30N2O4/c1-32-23-10-6-3-7-20(23)18-28-25(30)13-15-27(16-14-26(31)29-27)17-19-11-12-24(33-2)22-9-5-4-8-21(19)22/h3-12H,13-18H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: WQXDCJOENJYAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: N-(2-methoxybenzyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.10692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2360587
• LogD (pH = 7.4): 3.2360587
• Log P: 3.236059
• 摩尔折射率: 127.4324 cm^3
• 极化性: 50.72898 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.65
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7