2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 845558
• 分子式: C27H27ClN2O4
• 平均质量: 478.96728
• 单一同位素质量: 478.16593503
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1c2c(ccc1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cccc2c1cccc2)C)c1ccccc1Cl
• InChI: InChI=1S/C27H27ClN2O4/c1-29(18-20-10-7-9-19-8-3-4-11-21(19)20)24(31)16-27(22-12-5-6-13-23(22)28)17-25(32)30(26(27)33)14-15-34-2/h3-13H,14-18H2,1-2H3
• InChIKey: DOHKDIUANPCRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.540243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4987645
• LogD (pH = 7.4): 3.4987645
• Log P: 3.4987645
• 摩尔折射率: 131.1417 cm^3
• 极化性: 51.99127 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: 4.3
• LOG S: -4.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7