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

• ChemBase编号: 334200
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCc1nc(cs1)C)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCc2scc(n2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C23H27N3O4S/c1-15-14-31-20(25-15)13-24-19(27)11-23(16-7-9-18(30-2)10-8-16)12-21(28)26(22(23)29)17-5-3-4-6-17/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,24,27)
• InChIKey: RIVQSKOKYNQVHD-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-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.459211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7887543
• LogD (pH = 7.4): 1.7889004
• Log P: 1.7889025
• 摩尔折射率: 115.9498 cm^3
• 极化性: 45.152905 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.96
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6