3-{[(butylcarbamoyl)methyl](methyl)sulfamoyl}-N-ethyl-N-methylbenzamide

• ChemBase编号: 329210
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N(CC(=O)NCCCC)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCCCNC(=O)CN(S(=O)(=O)c1cccc(c1)C(=O)N(CC)C)C
• InChI: InChI=1S/C17H27N3O4S/c1-5-7-11-18-16(21)13-20(4)25(23,24)15-10-8-9-14(12-15)17(22)19(3)6-2/h8-10,12H,5-7,11,13H2,1-4H3,(H,18,21)
• InChIKey: XAZXRSGYLAVODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butylcarbamoyl)methyl](methyl)sulfamoyl}-N-ethyl-N-methylbenzamide
• IUPAC传统名: 3-[(butylcarbamoyl)methyl(methyl)sulfamoyl]-N-ethyl-N-methylbenzamide
• 别名: 3-{[[2-(butylamino)-2-oxoethyl](methyl)amino]sulfonyl}-N-ethyl-N-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.556228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9000448
• LogD (pH = 7.4): 0.90004486
• Log P: 0.90004486
• 摩尔折射率: 98.3068 cm^3
• 极化性: 38.101894 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8