3,4,7-trimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 539487
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C15H21N3O3S/c1-9-5-6-10(2)13-12(9)11(3)14(18-13)15(19)17-7-8-22(20,21)16-4/h5-6,16,18H,7-8H2,1-4H3,(H,17,19)
• InChIKey: CBOCGFNYMYHHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-{2-[(methylamino)sulfonyl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.690965
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.27568
• LogD (pH = 7.4): 1.2756606
• Log P: 1.2756803
• 摩尔折射率: 87.2391 cm^3
• 极化性: 34.500473 Å^3
• 极化表面积: 91.06 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: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.55
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4