5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 561788
• 分子式: C20H18F3N3O3
• 平均质量: 405.3704296
• 单一同位素质量: 405.13002611
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O3/c1-13-2-7-16(11-25-13)28-12-17-10-18(26-29-17)19(27)24-9-8-14-3-5-15(6-4-14)20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,27)
• InChIKey: HNAKEOIPISDIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.17654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8807292
• LogD (pH = 7.4): 3.085998
• Log P: 3.0894415
• 摩尔折射率: 99.8323 cm^3
• 极化性: 36.57672 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.74
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7