2-[4-(diethylsulfamoyl)phenyl]-N-ethylbenzamide

• ChemBase编号: 848869
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(c2c(C(=O)NCC)cccc2)cc1)N(CC)CC
• Canonical SMILES: CCNC(=O)c1ccccc1c1ccc(cc1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C19H24N2O3S/c1-4-20-19(22)18-10-8-7-9-17(18)15-11-13-16(14-12-15)25(23,24)21(5-2)6-3/h7-14H,4-6H2,1-3H3,(H,20,22)
• InChIKey: GOFSMGMUHDTDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(diethylsulfamoyl)phenyl]-N-ethylbenzamide
• IUPAC传统名: 2-[4-(diethylsulfamoyl)phenyl]-N-ethylbenzamide
• 别名: 4'-[(diethylamino)sulfonyl]-N-ethylbiphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.438594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8185942
• LogD (pH = 7.4): 2.8185942
• Log P: 2.8185942
• 摩尔折射率: 101.3664 cm^3
• 极化性: 40.429 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6