N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 842279
• 分子式: C18H14F3N3O3
• 平均质量: 377.3172696
• 单一同位素质量: 377.09872598
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C18H14F3N3O3/c19-18(20,21)13-4-1-5-14(7-13)26-11-16-24-15(10-27-16)17(25)23-9-12-3-2-6-22-8-12/h1-8,10H,9,11H2,(H,23,25)
• InChIKey: SWMLMUBJGAMWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(3-pyridinylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.130509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3273938
• LogD (pH = 7.4): 2.3989007
• Log P: 2.3999214
• 摩尔折射率: 89.2027 cm^3
• 极化性: 33.01431 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: 2.92
• LOG S: -5.01
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6