3,4-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 718289
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2c(cc3c2cccc3)C)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H23N3O3S/c1-13-10-17(12-19(15(13)3)27(21,25)26)20(24)22-8-9-23-14(2)11-16-6-4-5-7-18(16)23/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H2,21,25,26)
• InChIKey: XDQOHCOACGEWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[2-(2-methylindol-1-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.178518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0041478
• LogD (pH = 7.4): 3.0035157
• Log P: 3.0041559
• 摩尔折射率: 107.4953 cm^3
• 极化性: 42.19775 Å^3
• 极化表面积: 94.19 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.0
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5