N-benzyl-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 329106
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccccc1)CCc1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2ccccc2)CCc2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C29H30N2O4/c1-30-26(32)19-29(28(30)34,24-15-9-10-16-25(24)35-2)20-27(33)31(21-23-13-7-4-8-14-23)18-17-22-11-5-3-6-12-22/h3-16H,17-21H2,1-2H3
• InChIKey: CXBBOEXUUOVOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-benzyl-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
• 别名: N-benzyl-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.552502
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8076816
• LogD (pH = 7.4): 3.8076816
• Log P: 3.8076816
• 摩尔折射率: 134.674 cm^3
• 极化性: 52.206013 Å^3
• 极化表面积: 66.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.67
• 极化表面积: 66.92 Å^2