3-[(2,3-dihydroxypropyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 401456
• 分子式: C13H17F3N2O5S
• 平均质量: 370.3446896
• 单一同位素质量: 370.08102731
• SMILES: S(=O)(=O)(N(CC(O)CO)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: OCC(CN(S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F)C)O
• InChI: InChI=1S/C13H17F3N2O5S/c1-18(6-10(20)7-19)24(22,23)11-4-2-3-9(5-11)12(21)17-8-13(14,15)16/h2-5,10,19-20H,6-8H2,1H3,(H,17,21)
• InChIKey: NLYHJPLGVHPLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619879
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2643957
• LogD (pH = 7.4): -0.2643959
• Log P: -0.26439565
• 摩尔折射率: 79.6893 cm^3
• 极化性: 30.391327 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7