3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(3-methylbutan-2-yl)benzamide

• ChemBase编号: 402998
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(C)C)C)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: CC(C(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)13(3)21-17(22)14-5-4-6-16(9-14)25(23,24)20-8-7-15-10-18-11-19-15/h4-6,9-13,20H,7-8H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: LLSWFFYMDUFBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(3-methylbutan-2-yl)benzamide
• IUPAC传统名: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(3-methylbutan-2-yl)benzamide
• 别名: N-(1,2-dimethylpropyl)-3-({[2-(1H-imidazol-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.673795
• LogD (pH = 7.4): 1.4094172
• Log P: 1.4626349
• 摩尔折射率: 96.9953 cm^3
• 极化性: 37.761448 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 7