3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 605283
• 分子式: C14H15F3N4O3S
• 平均质量: 376.3541096
• 单一同位素质量: 376.08169602
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C)NCC(F)(F)F
• InChI: InChI=1S/C14H15F3N4O3S/c1-21(8-12-18-5-6-19-12)25(23,24)11-4-2-3-10(7-11)13(22)20-9-14(15,16)17/h2-7H,8-9H2,1H3,(H,18,19)(H,20,22)
• InChIKey: CFFYRAMXZZPNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.564372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.115886845
• LogD (pH = 7.4): 0.7115976
• Log P: 0.73521084
• 摩尔折射率: 84.3289 cm^3
• 极化性: 31.744755 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6