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

• ChemBase编号: 425836
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1sccc1)C)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H28N2O3S/c1-19-10-7-8-13-22(19)27(16-24(30)28(3)20(2)23-14-9-15-33-23)17-25(31)29(26(27)32)18-21-11-5-4-6-12-21/h4-15,20H,16-18H2,1-3H3
• InChIKey: DZAWKYDBYIOAIA-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-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.558117
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5195694
• LogD (pH = 7.4): 4.5195694
• Log P: 4.5195694
• 摩尔折射率: 129.8057 cm^3
• 极化性: 50.101273 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.16
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7