4-sulfamoyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 862866
• 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)NCc2c3[nH]c(c(c3cc(c2)C)C)C)cc1)N
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(cc2)S(=O)(=O)N)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H21N3O3S/c1-11-8-15(18-17(9-11)12(2)13(3)22-18)10-21-19(23)14-4-6-16(7-5-14)26(20,24)25/h4-9,22H,10H2,1-3H3,(H,21,23)(H2,20,24,25)
• InChIKey: QMVFSZMDJRTKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-sulfamoyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC传统名: 4-sulfamoyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• 别名: 4-(aminosulfonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.949533
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7032185
• LogD (pH = 7.4): 2.7021482
• Log P: 2.703232
• 摩尔折射率: 103.1222 cm^3
• 极化性: 40.3504 Å^3
• 极化表面积: 105.05 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: 2.87
• LOG S: -4.36
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 4