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

• ChemBase编号: 675411
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: N1(c2cc(C(=O)NCc3sc(nc3CC)C)ccc2)C(=O)CCC1=O
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cccc(c1)N1C(=O)CCC1=O)C
• InChI: InChI=1S/C18H19N3O3S/c1-3-14-15(25-11(2)20-14)10-19-18(24)12-5-4-6-13(9-12)21-16(22)7-8-17(21)23/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,24)
• InChIKey: LMUSIILAFACWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.431789
• LogD (pH = 7.4): 1.4331381
• Log P: 1.4331554
• 摩尔折射率: 94.195 cm^3
• 极化性: 35.692215 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5