2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 828150
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CC1NC(=O)c2c1cccc2)N
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H19N3O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-17(22)11-16-14-3-1-2-4-15(14)18(23)21-16/h1-8,16H,9-11H2,(H,20,22)(H,21,23)(H2,19,24,25)
• InChIKey: MIUKNCOAMCJKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.2237625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6094438
• LogD (pH = 7.4): 0.60887426
• Log P: 0.6094511
• 摩尔折射率: 97.2863 cm^3
• 极化性: 37.75241 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.68
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6