2-(2,3-dihydro-1H-indol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]-2-oxoacetamide

• ChemBase编号: 374381
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: N1(C(=O)C(=O)NCCS(=O)(=O)N(C)C)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19N3O4S/c1-16(2)22(20,21)10-8-15-13(18)14(19)17-9-7-11-5-3-4-6-12(11)17/h3-6H,7-10H2,1-2H3,(H,15,18)
• InChIKey: NPZRJVBWRWZFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]-2-oxoacetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]-2-oxoacetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.0163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6159949
• LogD (pH = 7.4): -0.61600405
• Log P: -0.61599475
• 摩尔折射率: 81.8754 cm^3
• 极化性: 32.126827 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.18
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4