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

• ChemBase编号: 353903
• 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(Cc1cc(OC)ccc1)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C)C
• InChI: InChI=1S/C29H30N2O4/c1-21-10-7-8-15-25(21)29(17-26(32)30(2)19-23-13-9-14-24(16-23)35-3)18-27(33)31(28(29)34)20-22-11-5-4-6-12-22/h4-16H,17-20H2,1-3H3
• InChIKey: JDGCXBOXMDLSQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0324416
• LogD (pH = 7.4): 4.0324416
• Log P: 4.0324416
• 摩尔折射率: 134.9602 cm^3
• 极化性: 52.126118 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.19
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7