3-methyl-4-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide

• ChemBase编号: 705877
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: C(c1cc(Oc2c(CNC(=O)CC(C(=O)C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC(C(=O)C)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c1-12(13(2)25)9-17(26)24-11-14-5-4-8-23-18(14)27-16-7-3-6-15(10-16)19(20,21)22/h3-8,10,12H,9,11H2,1-2H3,(H,24,26)
• InChIKey: OUSCAASVWROTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide
• IUPAC传统名: 3-methyl-4-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide
• 别名: 3-methyl-4-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.555179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3701909
• LogD (pH = 7.4): 3.370255
• Log P: 3.3702562
• 摩尔折射率: 93.3652 cm^3
• 极化性: 35.036957 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7