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

• ChemBase编号: 351108
• 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)C(=O)CC(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(CC(=O)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N2O3/c1-12(2)9-16(25)17(26)24-11-13-5-4-8-23-18(13)27-15-7-3-6-14(10-15)19(20,21)22/h3-8,10,12H,9,11H2,1-2H3,(H,24,26)
• InChIKey: IJVCJRCPLXLBPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.608938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.394057
• LogD (pH = 7.4): 4.3938866
• Log P: 4.394125
• 摩尔折射率: 93.4688 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: 2.23
• LOG S: -3.88
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7