N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 838976
• 分子式: C15H14F4N2O2
• 平均质量: 330.2774728
• 单一同位素质量: 330.09914058
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2onc(c2)C(C)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N2O2/c1-8(2)12-6-13(23-21-12)14(22)20-7-9-3-10(15(17,18)19)5-11(16)4-9/h3-6,8H,7H2,1-2H3,(H,20,22)
• InChIKey: KTBYNWWVENQNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.396966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4520233
• LogD (pH = 7.4): 3.4519858
• Log P: 3.4520245
• 摩尔折射率: 75.9482 cm^3
• 极化性: 27.081285 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5