N-ethyl-3,4-dimethyl-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 523783
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ccncc2)CC)cc(c1C)C)N
• Canonical SMILES: CCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccncc1
• InChI: InChI=1S/C17H21N3O3S/c1-4-20(11-14-5-7-19-8-6-14)17(21)15-9-12(2)13(3)16(10-15)24(18,22)23/h5-10H,4,11H2,1-3H3,(H2,18,22,23)
• InChIKey: GZUGXBXEUKBVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4-dimethyl-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-3,4-dimethyl-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-ethyl-4,5-dimethyl-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.175842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6581115
• LogD (pH = 7.4): 1.7654568
• Log P: 1.7677205
• 摩尔折射率: 94.3744 cm^3
• 极化性: 36.19732 Å^3
• 极化表面积: 93.36 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.7
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5