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

• ChemBase编号: 471101
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: C(c1cc(Oc2c(CNC(=O)C(NC)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CNC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H20F3N3O2/c1-17(2,22-3)16(25)24-11-12-6-5-9-23-15(12)26-14-8-4-7-13(10-14)18(19,20)21/h4-10,22H,11H2,1-3H3,(H,24,25)
• InChIKey: VXPPOPYUCBHKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(methylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2-methyl-2-(methylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: N~2~,2-dimethyl-N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)alaninamide

理论计算性质

JChem

• Acid pKa: 13.291405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12816629
• LogD (pH = 7.4): 1.5727686
• Log P: 3.1827624
• 摩尔折射率: 91.6878 cm^3
• 极化性: 34.595528 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.68
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6