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

• ChemBase编号: 385185
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1nc(sc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2csc(n2)C)C)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C23H30N4O4S/c1-16-24-18(15-32-16)14-26(4)20(28)12-23(17-7-6-8-19(11-17)31-5)13-21(29)27(22(23)30)10-9-25(2)3/h6-8,11,15H,9-10,12-14H2,1-5H3
• InChIKey: AQTFKOJDVYKHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2198353
• LogD (pH = 7.4): -0.4720092
• Log P: 0.67652124
• 摩尔折射率: 122.4524 cm^3
• 极化性: 47.400227 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.31
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7