N-benzyl-2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 422813
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C29H30N2O4/c1-22-10-8-9-15-25(22)29(18-26(33)30(16-17-32)20-23-11-4-2-5-12-23)19-27(34)31(28(29)35)21-24-13-6-3-7-14-24/h2-15,32H,16-21H2,1H3
• InChIKey: CJZIAYKHNYRZHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.500011
• LogD (pH = 7.4): 3.500011
• Log P: 3.5000112
• 摩尔折射率: 134.7893 cm^3
• 极化性: 52.070152 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 4.33
• LOG S: -5.16
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 9