N-cycloheptyl-2-methyl-N-(pyridin-3-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 744325
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cnccc2)C2CCCCCC2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N(C1CCCCCC1)Cc1cccnc1)S(=O)(=O)N
• InChI: InChI=1S/C21H27N3O3S/c1-16-10-11-19(28(22,26)27)13-20(16)21(25)24(15-17-7-6-12-23-14-17)18-8-4-2-3-5-9-18/h6-7,10-14,18H,2-5,8-9,15H2,1H3,(H2,22,26,27)
• InChIKey: GOGACQRGMVGLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-methyl-N-(pyridin-3-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: N-cycloheptyl-2-methyl-N-(pyridin-3-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-cycloheptyl-2-methyl-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.188127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0690696
• LogD (pH = 7.4): 3.139695
• Log P: 3.1413302
• 摩尔折射率: 110.1998 cm^3
• 极化性: 42.89971 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: 3.09
• LOG S: -3.47
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5