(benzylsulfamoyl)(ethyl)[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase编号: 823121
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(S(=O)(=O)NCc1ccccc1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-23(26(24,25)20-14-16-7-5-4-6-8-16)12-11-19-21-17-10-9-15(2)13-18(17)22-19/h4-10,13,20H,3,11-12,14H2,1-2H3,(H,21,22)
• InChIKey: BGVNQQKDPXRCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(ethyl)[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)(ethyl)[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N'-benzyl-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.011139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7094289
• LogD (pH = 7.4): 2.5487578
• Log P: 2.5953372
• 摩尔折射率: 103.4836 cm^3
• 极化性: 41.965508 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6