N-(butan-2-yl)-2-methyl-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 825263
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ccncc2)C(CC)C)c(cc1)C)N
• Canonical SMILES: CCC(N(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccncc1)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-14(3)21(12-15-7-9-20-10-8-15)18(22)17-11-16(25(19,23)24)6-5-13(17)2/h5-11,14H,4,12H2,1-3H3,(H2,19,23,24)
• InChIKey: FRMFZOKXJJJYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-methyl-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(sec-butyl)-2-methyl-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.188148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0837908
• LogD (pH = 7.4): 2.191151
• Log P: 2.1933966
• 摩尔折射率: 98.276 cm^3
• 极化性: 38.10882 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: 1.87
• LOG S: -2.13
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 6