2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 612218
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C16H17N3O2S2/c1-3-22-16-17-10(8-23-16)7-12(20)19-14-13-9(2)5-4-6-11(13)18-15(14)21/h4-6,8,14H,3,7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: BRIOCWOQIWBMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.468906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0267406
• LogD (pH = 7.4): 3.0267248
• Log P: 3.026758
• 摩尔折射率: 93.6539 cm^3
• 极化性: 35.289856 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.62
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5