N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethane-1-sulfonamide

• ChemBase编号: 728999
• 分子式: C15H15F3N2O3S
• 平均质量: 360.3514096
• 单一同位素质量: 360.07554801
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O3S/c1-2-24(21,22)20-10-11-5-4-8-19-14(11)23-13-7-3-6-12(9-13)15(16,17)18/h3-9,20H,2,10H2,1H3
• InChIKey: LFBGJWRPYVBBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethane-1-sulfonamide
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)ethanesulfonamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.3597975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6767478
• LogD (pH = 7.4): 2.676395
• Log P: 2.6768177
• 摩尔折射率: 82.8197 cm^3
• 极化性: 31.785692 Å^3
• 极化表面积: 68.29 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.7
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4