N-[(2,4-dimethoxyphenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 728109
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N2O4/c1-32-23-10-9-22(24(16-23)33-2)18-28-25(30)11-13-27(14-12-26(31)29-27)17-19-7-8-20-5-3-4-6-21(20)15-19/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: KDRRBLDIOVIQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.118761
• 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: 50.725307 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: 3.79
• LOG S: -3.72
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7