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

• ChemBase编号: 334821
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(c1nc(cs1)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C(c2scc(n2)C)C)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C21H25N3O4S/c1-13-12-29-19(22-13)14(2)23(3)17(25)10-21(11-18(26)24(4)20(21)27)15-6-8-16(28-5)9-7-15/h6-9,12,14H,10-11H2,1-5H3
• InChIKey: VXXBLLMNRJQGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[3-(4-methoxyphenyl)-1-methyl-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: 18.63741
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2265145
• LogD (pH = 7.4): 1.2266394
• Log P: 1.2266409
• 摩尔折射率: 108.9272 cm^3
• 极化性: 42.203945 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.69
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5