3-[butyl(methyl)sulfamoyl]-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide

• ChemBase编号: 728870
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2cnc(cc2)C)C)ccc1)N(CCCC)C
• Canonical SMILES: CCCCN(S(=O)(=O)c1cccc(c1)C(=O)NC(c1ccc(nc1)C)C)C
• InChI: InChI=1S/C20H27N3O3S/c1-5-6-12-23(4)27(25,26)19-9-7-8-17(13-19)20(24)22-16(3)18-11-10-15(2)21-14-18/h7-11,13-14,16H,5-6,12H2,1-4H3,(H,22,24)
• InChIKey: QRRVKVSQRNNHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[butyl(methyl)sulfamoyl]-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-[butyl(methyl)sulfamoyl]-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide
• 别名: 3-{[butyl(methyl)amino]sulfonyl}-N-[1-(6-methylpyridin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.046019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2010627
• LogD (pH = 7.4): 2.4745386
• Log P: 2.47959
• 摩尔折射率: 107.324 cm^3
• 极化性: 41.784103 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 3.39
• LOG S: -3.63
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7