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

• ChemBase编号: 724125
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(c1cc(Oc2c(CNC(=O)C(=O)CCC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCCC(=O)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c1-2-5-15(24)16(25)23-11-12-6-4-9-22-17(12)26-14-8-3-7-13(10-14)18(19,20)21/h3-4,6-10H,2,5,11H2,1H3,(H,23,25)
• InChIKey: BSGOXRUBENUNNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.526577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.107037
• LogD (pH = 7.4): 4.1068177
• Log P: 4.1071057
• 摩尔折射率: 88.9202 cm^3
• 极化性: 33.21977 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: 1.89
• LOG S: -3.48
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7