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

• ChemBase编号: 327895
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NC(c1nc(cs1)C)C)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NC(c2scc(n2)C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H29N3O4S/c1-15-14-32-22(25-15)16(2)26-20(28)12-24(17-8-10-19(31-3)11-9-17)13-21(29)27(23(24)30)18-6-4-5-7-18/h8-11,14,16,18H,4-7,12-13H2,1-3H3,(H,26,28)
• InChIKey: MOLQKNDVIVJNQV-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-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.045589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.357539
• LogD (pH = 7.4): 2.3576643
• Log P: 2.3576667
• 摩尔折射率: 120.4437 cm^3
• 极化性: 46.98683 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: 2.48
• LOG S: -6.25
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6