N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 515758
• 分子式: C13H9F3N4O2
• 平均质量: 310.2313696
• 单一同位素质量: 310.06776021
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCc1nocc1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)NCc1nocc1
• InChI: InChI=1S/C13H9F3N4O2/c14-13(15,16)12-18-9-2-1-7(5-10(9)19-12)11(21)17-6-8-3-4-22-20-8/h1-5H,6H2,(H,17,21)(H,18,19)
• InChIKey: CQJWOOMSYDZORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-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): 1.7593205
• LogD (pH = 7.4): 1.7428576
• Log P: 1.7597041
• 摩尔折射率: 69.9269 cm^3
• 极化性: 26.145031 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4