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

• ChemBase编号: 502184
• 分子式: C20H16F3N3O2
• 平均质量: 387.3551496
• 单一同位素质量: 387.11946143
• SMILES: C(c1cc(Oc2c(CNC(=O)Cc3cnccc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16F3N3O2/c21-20(22,23)16-6-1-7-17(11-16)28-19-15(5-3-9-25-19)13-26-18(27)10-14-4-2-8-24-12-14/h1-9,11-12H,10,13H2,(H,26,27)
• InChIKey: BFNSGEJGGJLWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.319189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2083414
• LogD (pH = 7.4): 3.2883008
• Log P: 3.289449
• 摩尔折射率: 96.9113 cm^3
• 极化性: 36.231133 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.42
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6