(benzylsulfamoyl)[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]amine

• ChemBase编号: 320875
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-14-10-11-17-19(15(14)2)23-18(22-17)9-6-12-20-26(24,25)21-13-16-7-4-3-5-8-16/h3-5,7-8,10-11,20-21H,6,9,12-13H2,1-2H3,(H,22,23)
• InChIKey: NLEZYCJJVORRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]amine
• IUPAC传统名: (benzylsulfamoyl)[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]amine
• 别名: N-benzyl-N'-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.020172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6912175
• LogD (pH = 7.4): 2.705041
• Log P: 2.8169358
• 摩尔折射率: 103.6345 cm^3
• 极化性: 41.88707 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 3.4
• LOG S: -4.82
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6