3-{2-[(benzylsulfamoyl)amino]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 504223
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCC1C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(C1CCNS(=O)(=O)NCc1ccccc1)cccc2
• InChI: InChI=1S/C17H19N3O3S/c21-17-15(14-8-4-5-9-16(14)20-17)10-11-18-24(22,23)19-12-13-6-2-1-3-7-13/h1-9,15,18-19H,10-12H2,(H,20,21)
• InChIKey: COXKZYSGEOAEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(benzylsulfamoyl)amino]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[(benzylsulfamoyl)amino]ethyl}-1,3-dihydroindol-2-one
• 别名: N-benzyl-N'-[2-(2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl]sulfamide

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 93.6754 cm^3
• 极化性: 36.435497 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.936066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3220235
• LogD (pH = 7.4): 1.3219129
• Log P: 1.322025