N-[(2,3-dimethoxyphenyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 346978
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCc2c(c(OC)ccc2)OC)CCC1=O
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H30N2O4/c1-32-23-12-6-10-21(26(23)33-2)18-28-24(30)13-15-27(16-14-25(31)29-27)17-20-9-5-8-19-7-3-4-11-22(19)20/h3-12H,13-18H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: HEWCZSIFQPVBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,3-dimethoxybenzyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.028026
• 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: 50.727306 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: 3.44
• LOG S: -3.32
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7