4-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-pentylbenzamide

• ChemBase编号: 316734
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1ccc(C(=O)NCCCCC)cc1
• Canonical SMILES: CCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H24N4O3S/c1-3-4-5-10-20-17(22)14-6-8-15(9-7-14)25(23,24)21(2)13-16-18-11-12-19-16/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: FJNWUYWCYUFYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-pentylbenzamide
• IUPAC传统名: 4-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-pentylbenzamide
• 别名: 4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]sulfonyl}-N-pentylbenzamide

理论计算性质

JChem

• Acid pKa: 12.56868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9292582
• LogD (pH = 7.4): 1.5249691
• Log P: 1.5485823
• 摩尔折射率: 97.3534 cm^3
• 极化性: 37.76107 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 2.45
• LOG S: -3.95
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 8