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

• ChemBase编号: 479035
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(c1sccc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(C(c2cccs2)C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C25H30N2O4S/c1-17(21-13-8-14-32-21)26(2)22(28)15-25(19-11-6-7-12-20(19)31-3)16-23(29)27(24(25)30)18-9-4-5-10-18/h6-8,11-14,17-18H,4-5,9-10,15-16H2,1-3H3
• InChIKey: XBNUFMDMRBWQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.4787056
• Log P: 3.4787056
• 摩尔折射率: 123.0283 cm^3
• 极化性: 47.9215 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.493376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4787056

Provided by Chembridge

• Log P: 3.47
• LOG S: -5.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0