N,N-dimethyl-3-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}sulfamoyl)benzamide

• ChemBase编号: 523393
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NCc1n(cnc1)CC(C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CC(Cn1cncc1CNS(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)11-21-12-18-9-15(21)10-19-25(23,24)16-7-5-6-14(8-16)17(22)20(3)4/h5-9,12-13,19H,10-11H2,1-4H3
• InChIKey: JTWOBZJDRZPRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({[3-(2-methylpropyl)imidazol-4-yl]methyl}sulfamoyl)benzamide
• 别名: 3-({[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.863685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6213722
• LogD (pH = 7.4): 1.0616571
• Log P: 1.0949285
• 摩尔折射率: 98.0702 cm^3
• 极化性: 37.680794 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6