N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 683208
• 分子式: C17H11F3N4O3
• 平均质量: 376.2894496
• 单一同位素质量: 376.07832489
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCc1cc(on1)c1occc1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H11F3N4O3/c18-17(19,20)16-22-11-4-3-9(6-12(11)23-16)15(25)21-8-10-7-14(27-24-10)13-2-1-5-26-13/h1-7H,8H2,(H,21,25)(H,22,23)
• InChIKey: RSUDSLMXGFKHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.743703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3867936
• LogD (pH = 7.4): 2.3703308
• Log P: 2.3871772
• 摩尔折射率: 87.3315 cm^3
• 极化性: 33.850796 Å^3
• 极化表面积: 96.95 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5