3,4-dimethyl-N-[1-(pyridin-3-yl)pentyl]-5-sulfamoylbenzamide

• ChemBase编号: 396661
• 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)NC(c2cnccc2)CCCC)cc(c1C)C)N
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-5-8-17(15-7-6-9-21-12-15)22-19(23)16-10-13(2)14(3)18(11-16)26(20,24)25/h6-7,9-12,17H,4-5,8H2,1-3H3,(H,22,23)(H2,20,24,25)
• InChIKey: YUSVIHREVWEFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[1-(pyridin-3-yl)pentyl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[1-(pyridin-3-yl)pentyl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-(1-pyridin-3-ylpentyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.177986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9466584
• LogD (pH = 7.4): 3.013874
• Log P: 3.0154712
• 摩尔折射率: 102.8739 cm^3
• 极化性: 39.87133 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.09
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7