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

• ChemBase编号: 440858
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: C(c1cc(Oc2c(CNC(=O)C(OC)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: COC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H19F3N2O3/c1-17(2,25-3)16(24)23-11-12-6-5-9-22-15(12)26-14-8-4-7-13(10-14)18(19,20)21/h4-10H,11H2,1-3H3,(H,23,24)
• InChIKey: MHJGSRUSBREILE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.893669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5001247
• LogD (pH = 7.4): 3.5001771
• Log P: 3.5001903
• 摩尔折射率: 90.0069 cm^3
• 极化性: 33.820568 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6