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

• ChemBase编号: 627815
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(c1cc(Oc2c(CNC(=O)C(C)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-17(2,3)16(24)23-11-12-6-5-9-22-15(12)25-14-8-4-7-13(10-14)18(19,20)21/h4-10H,11H2,1-3H3,(H,23,24)
• InChIKey: PNMUHHOZSSYRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.49145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.472253
• LogD (pH = 7.4): 4.4723167
• Log P: 4.472318
• 摩尔折射率: 88.0487 cm^3
• 极化性: 33.06739 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5