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

• ChemBase编号: 717306
• 分子式: C17H13F3N2O3
• 平均质量: 350.2919296
• 单一同位素质量: 350.08782695
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: Cc1oc(c(c1)CNC(=O)c1noc(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2O3/c1-10-7-12(15(24-10)17(18,19)20)9-21-16(23)13-8-14(25-22-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,21,23)
• InChIKey: HCKXNKZGWPLNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.560669
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.227314
• LogD (pH = 7.4): 3.2273114
• Log P: 3.227314
• 摩尔折射率: 84.2437 cm^3
• 极化性: 31.308212 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.58
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5