N-[2-(dimethylsulfamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 857751
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17N3O4S/c1-17(2)22(20,21)8-7-15-14(19)12-9-16-13(18)11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: ACCJYHULYSTTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87518334
• LogD (pH = 7.4): -0.87520766
• Log P: -0.87518275
• 摩尔折射率: 82.169 cm^3
• 极化性: 31.747221 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.13
• LOG S: -2.76
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4