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

• ChemBase编号: 371611
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C(c1nc(cs1)C)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C(c1scc(n1)C)C)C)c1ccccc1OC
• InChI: InChI=1S/C23H29N3O5S/c1-15-14-32-21(24-15)16(2)25(3)19(27)12-23(17-8-6-7-9-18(17)31-5)13-20(28)26(22(23)29)10-11-30-4/h6-9,14,16H,10-13H2,1-5H3
• InChIKey: GRIKDDVQAQCMNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.179539
• LogD (pH = 7.4): 1.1796639
• Log P: 1.1796654
• 摩尔折射率: 119.9707 cm^3
• 极化性: 46.594936 Å^3
• 极化表面积: 89.04 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: 1.48
• LOG S: -3.6
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7