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

• ChemBase编号: 432097
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)cc1)N
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-3-17-12(2)16-10-13(4-9-18(16)22-17)11-21-19(23)14-5-7-15(8-6-14)26(20,24)25/h4-10,22H,3,11H2,1-2H3,(H,21,23)(H2,20,24,25)
• InChIKey: PHQMOMOWMUDIPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9495535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7123194
• LogD (pH = 7.4): 2.7112494
• Log P: 2.7123332
• 摩尔折射率: 102.605 cm^3
• 极化性: 40.427326 Å^3
• 极化表面积: 105.05 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: 3
• Log P: 2.94
• LOG S: -4.42
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 5