3,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-5-sulfamoylbenzamide

• ChemBase编号: 517586
• 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)N(Cc2n(ccn2)C)CCC)cc(c1C)C)N
• Canonical SMILES: CCCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O3S/c1-5-7-21(11-16-19-6-8-20(16)4)17(22)14-9-12(2)13(3)15(10-14)25(18,23)24/h6,8-10H,5,7,11H2,1-4H3,(H2,18,23,24)
• InChIKey: IKANGKXINNDGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 10.17568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1376997
• LogD (pH = 7.4): 1.6679828
• Log P: 1.6862878
• 摩尔折射率: 98.2338 cm^3
• 极化性: 37.534267 Å^3
• 极化表面积: 98.29 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: 1.35
• LOG S: -3.01
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6