2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 339612
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N(Cc1cscc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2cscc2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H28N2O4S/c1-25(15-17-11-12-31-16-17)21(27)13-24(18-7-9-20(30-2)10-8-18)14-22(28)26(23(24)29)19-5-3-4-6-19/h7-12,16,19H,3-6,13-15H2,1-2H3
• InChIKey: BMWBALQXKBEAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.929691
• LogD (pH = 7.4): 2.929691
• Log P: 2.929691
• 摩尔折射率: 118.8254 cm^3
• 极化性: 46.082104 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.03
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6