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

• ChemBase编号: 684316
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCCc2n(ccn2)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCCc1nccn1C
• InChI: InChI=1S/C15H19FN4O3S/c1-19-9-7-18-14(19)4-3-8-20(2)15(21)12-10-11(24(17,22)23)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,22,23)
• InChIKey: ZXOYERLVEZWPDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2851055
• LogD (pH = 7.4): 0.4072261
• Log P: 0.4484905
• 摩尔折射率: 88.5496 cm^3
• 极化性: 33.76457 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: -0.99
• LOG S: -2.25
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6