N-[(2,3-dimethyl-1H-indol-5-yl)methyl]thiophene-3-sulfonamide

• ChemBase编号: 844832
• 分子式: C15H16N2O2S2
• 平均质量: 320.42974
• 单一同位素质量: 320.06531976
• SMILES: S(=O)(=O)(c1ccsc1)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)c1cscc1
• InChI: InChI=1S/C15H16N2O2S2/c1-10-11(2)17-15-4-3-12(7-14(10)15)8-16-21(18,19)13-5-6-20-9-13/h3-7,9,16-17H,8H2,1-2H3
• InChIKey: KJIOTJSRCYRVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]thiophene-3-sulfonamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]thiophene-3-sulfonamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.542941
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1195776
• LogD (pH = 7.4): 3.116855
• Log P: 3.1196125
• 摩尔折射率: 86.1084 cm^3
• 极化性: 34.4279 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.56
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3