N,3,4-trimethyl-N-(pyridin-3-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 539962
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cnccc2)C)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N(Cc1cccnc1)C
• InChI: InChI=1S/C16H19N3O3S/c1-11-7-14(8-15(12(11)2)23(17,21)22)16(20)19(3)10-13-5-4-6-18-9-13/h4-9H,10H2,1-3H3,(H2,17,21,22)
• InChIKey: OPLUJEUQGCSHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3386295
• LogD (pH = 7.4): 1.4092591
• Log P: 1.4109125
• 摩尔折射率: 89.6258 cm^3
• 极化性: 34.361984 Å^3
• 极化表面积: 93.36 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.89
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4