3,4-dimethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 337120
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ncccc2)CC(C)C)cc(c1C)C)N
• Canonical SMILES: CC(CN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccccn1)C
• InChI: InChI=1S/C19H25N3O3S/c1-13(2)11-22(12-17-7-5-6-8-21-17)19(23)16-9-14(3)15(4)18(10-16)26(20,24)25/h5-10,13H,11-12H2,1-4H3,(H2,20,24,25)
• InChIKey: JAQOMXGAAZKECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-isobutyl-4,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.175714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7190056
• LogD (pH = 7.4): 2.735816
• Log P: 2.7366877
• 摩尔折射率: 102.8478 cm^3
• 极化性: 39.872364 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.69
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 6