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

• ChemBase编号: 619575
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: C(c1cc(Oc2c(CNC(=O)CNC(=O)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)CNC(=O)C
• InChI: InChI=1S/C17H16F3N3O3/c1-11(24)22-10-15(25)23-9-12-4-3-7-21-16(12)26-14-6-2-5-13(8-14)17(18,19)20/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: SMJFJULQQUPSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-acetamido-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: N~2~-acetyl-N~1~-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.213674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.567433
• LogD (pH = 7.4): 1.5674917
• Log P: 1.5674983
• 摩尔折射率: 87.1498 cm^3
• 极化性: 32.573986 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.72
• LOG S: -3.69
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6