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

• ChemBase编号: 662735
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: C(c1cc(Oc2c(CNC(=O)C(CCC)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H21F3N2O2/c1-3-6-13(2)17(25)24-12-14-7-5-10-23-18(14)26-16-9-4-8-15(11-16)19(20,21)22/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,24,25)
• InChIKey: HPTLYAOKLMOKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.889896 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.621568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8053756
• LogD (pH = 7.4): 4.80544
• Log P: 4.805441
• 摩尔折射率: 92.7497 cm^3

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.3