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

• ChemBase编号: 589651
• 分子式: C21H17F3N2O2
• 平均质量: 386.3670896
• 单一同位素质量: 386.12421245
• SMILES: C(c1cc(Oc2c(CNC(=O)c3c(C)cccc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O2/c1-14-6-2-3-10-18(14)19(27)26-13-15-7-5-11-25-20(15)28-17-9-4-8-16(12-17)21(22,23)24/h2-12H,13H2,1H3,(H,26,27)
• InChIKey: MHVFUIGXTBNYII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.161506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.040312
• LogD (pH = 7.4): 5.0403767
• Log P: 5.0403776
• 摩尔折射率: 100.058 cm^3
• 极化性: 36.801292 Å^3
• 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.07
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5