N-ethyl-3-{[(5-ethylpyridin-2-yl)methyl](methyl)sulfamoyl}-N-methylbenzamide

• ChemBase编号: 541126
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N(Cc1ncc(cc1)CC)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(S(=O)(=O)c1cccc(c1)C(=O)N(CC)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-5-15-10-11-17(20-13-15)14-22(4)26(24,25)18-9-7-8-16(12-18)19(23)21(3)6-2/h7-13H,5-6,14H2,1-4H3
• InChIKey: AKGYPIZGMXHUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[(5-ethylpyridin-2-yl)methyl](methyl)sulfamoyl}-N-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[(5-ethylpyridin-2-yl)methyl](methyl)sulfamoyl}-N-methylbenzamide
• 别名: N-ethyl-3-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1814802
• LogD (pH = 7.4): 2.2270758
• Log P: 2.2276917
• 摩尔折射率: 103.2054 cm^3
• 极化性: 39.94566 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 1.88
• LOG S: -2.24
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6