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

• ChemBase编号: 490234
• 分子式: C18H16F3N3O4
• 平均质量: 395.3325496
• 单一同位素质量: 395.10929067
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O4/c1-2-12-7-14(27-23-12)9-22-17(25)16-8-15(28-24-16)10-26-13-5-3-4-11(6-13)18(19,20)21/h3-8H,2,9-10H2,1H3,(H,22,25)
• InChIKey: OFTRRFHWAXJKMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.888897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0035317
• LogD (pH = 7.4): 3.0035224
• Log P: 3.003535
• 摩尔折射率: 93.1806 cm^3
• 极化性: 33.63975 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.01
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6