N-[(6-methylpyridin-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 599591
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O3/c1-12-4-2-6-14(24-12)10-23-18(26)17-9-16(28-25-17)11-27-15-7-3-5-13(8-15)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,26)
• InChIKey: OAUMQVMMZWCTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.046143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7959087
• LogD (pH = 7.4): 2.8810394
• Log P: 2.8822522
• 摩尔折射率: 94.5551 cm^3
• 极化性: 34.76073 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6