N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 817970
• 分子式: C16H10F3N5O3
• 平均质量: 377.2775096
• 单一同位素质量: 377.07357387
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCc1nc(on1)c1occc1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H10F3N5O3/c17-16(18,19)15-21-9-4-3-8(6-10(9)22-15)13(25)20-7-12-23-14(27-24-12)11-2-1-5-26-11/h1-6H,7H2,(H,20,25)(H,21,22)
• InChIKey: UZLHDBWIPVYHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.742938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7088754
• LogD (pH = 7.4): 2.69274
• Log P: 2.7092547
• 摩尔折射率: 96.6264 cm^3
• 极化性: 32.44048 Å^3
• 极化表面积: 109.84 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5