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

• ChemBase编号: 353227
• 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)CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C18H19F3N2O3/c1-3-15(25-2)16(24)23-11-12-6-5-9-22-17(12)26-14-8-4-7-13(10-14)18(19,20)21/h4-10,15H,3,11H2,1-2H3,(H,23,24)
• InChIKey: LMRSKNFGHKOBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.002314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5898812
• LogD (pH = 7.4): 3.5899363
• Log P: 3.5899467
• 摩尔折射率: 89.8176 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7