3-[methyl(oxan-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 776360
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: S(=O)(=O)(N(C1CCOCC1)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCOCC1)C)NCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-20(12-5-7-24-8-6-12)25(22,23)13-4-2-3-11(9-13)14(21)19-10-15(16,17)18/h2-4,9,12H,5-8,10H2,1H3,(H,19,21)
• InChIKey: KTMWHLQXBNVYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(oxan-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[methyl(oxan-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.886785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0172273
• LogD (pH = 7.4): 1.0172273
• Log P: 1.0172274
• 摩尔折射率: 85.91 cm^3
• 极化性: 32.64731 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.7
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5