N-[2-(dimethylsulfamoyl)ethyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 523841
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O4S/c1-10-12-9-11(22-4)5-6-13(12)17-14(10)15(19)16-7-8-23(20,21)18(2)3/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)
• InChIKey: LUBVAOPWDFIONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.830873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3148422
• LogD (pH = 7.4): 0.31484216
• Log P: 0.3148423
• 摩尔折射率: 88.5166 cm^3
• 极化性: 35.347153 Å^3
• 极化表面积: 91.5 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.47
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5