2-(methylsulfanyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 597844
• 分子式: C16H15F3N2O2S
• 平均质量: 356.3627096
• 单一同位素质量: 356.08063339
• SMILES: C(c1cc(Oc2c(CNC(=O)CSC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CSCC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2S/c1-24-10-14(22)21-9-11-4-3-7-20-15(11)23-13-6-2-5-12(8-13)16(17,18)19/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: WFIJQXGTBKYPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(methylthio)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.268466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.286291
• LogD (pH = 7.4): 3.286355
• Log P: 3.2863562
• 摩尔折射率: 86.8265 cm^3
• 极化性: 32.49193 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.99
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5