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

• ChemBase编号: 738714
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(c1cc(Oc2c(CNC(=O)CNC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CNCC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-20-10-14(23)22-9-11-4-3-7-21-15(11)24-13-6-2-5-12(8-13)16(17,18)19/h2-8,20H,9-10H2,1H3,(H,22,23)
• InChIKey: VFHVUZOGFFWIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7896408
• LogD (pH = 7.4): 0.7671362
• Log P: 2.1812322
• 摩尔折射率: 82.4806 cm^3
• 极化性: 30.956219 Å^3
• 极化表面积: 63.25 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: 0.24
• LOG S: -3.19
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6