3-[(oxan-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 865334
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)NCC1COCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCOC1)NCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c16-15(17,18)10-19-14(21)12-4-1-5-13(7-12)25(22,23)20-8-11-3-2-6-24-9-11/h1,4-5,7,11,20H,2-3,6,8-10H2,(H,19,21)
• InChIKey: HAVKAVUTVWIPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2956928
• LogD (pH = 7.4): 1.2944446
• Log P: 1.2957088
• 摩尔折射率: 85.7325 cm^3
• 极化性: 32.64748 Å^3
• 极化表面积: 84.5 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: 1.71
• LOG S: -3.43
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6