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

• ChemBase编号: 672551
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CCCc2n(ccn2)C)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)CCCc1nccn1C
• InChI: InChI=1S/C15H20N4O3S/c1-18-11-9-17-14(18)4-3-10-19(2)15(20)12-5-7-13(8-6-12)23(16,21)22/h5-9,11H,3-4,10H2,1-2H3,(H2,16,21,22)
• InChIKey: CPXHRHXSSVKOPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.945287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.427787
• LogD (pH = 7.4): 0.2661425
• Log P: 0.30578858
• 摩尔折射率: 88.3332 cm^3
• 极化性: 34.017303 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: -0.83
• LOG S: -2.25
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6