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

• ChemBase编号: 643587
• 分子式: C20H15F3N2O2
• 平均质量: 372.3405096
• 单一同位素质量: 372.10856239
• SMILES: C(c1cc(Oc2c(CNC(=O)c3ccccc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H15F3N2O2/c21-20(22,23)16-9-4-10-17(12-16)27-19-15(8-5-11-24-19)13-25-18(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,25,26)
• InChIKey: IHWUCIDOQGYBOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.834321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5268908
• LogD (pH = 7.4): 4.526955
• Log P: 4.526956
• 摩尔折射率: 95.0168 cm^3
• 极化性: 35.048115 Å^3

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.57