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

• ChemBase编号: 404701
• 分子式: C21H24ClN3O4S
• 平均质量: 449.95096
• 单一同位素质量: 449.11760494
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1nc(sc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1csc(n1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O4S/c1-14-23-15(13-30-14)12-24(2)18(26)10-21(16-6-4-5-7-17(16)22)11-19(27)25(20(21)28)8-9-29-3/h4-7,13H,8-12H2,1-3H3
• InChIKey: GRCRHGNUTFASMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-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: 18.540243
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3716346
• LogD (pH = 7.4): 1.3726047
• Log P: 1.3726171
• 摩尔折射率: 113.8184 cm^3
• 极化性: 44.14067 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7