3,3-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 543823
• 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)CC(C)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC(C)(C)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c1-18(2,3)11-16(25)24-12-13-6-5-9-23-17(13)26-15-8-4-7-14(10-15)19(20,21)22/h4-10H,11-12H2,1-3H3,(H,24,25)
• InChIKey: RGCBDBAOYGBBKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.664137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.404887
• LogD (pH = 7.4): 4.404951
• Log P: 4.4049525
• 摩尔折射率: 92.5979 cm^3
• 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6