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

• ChemBase编号: 408310
• 分子式: C17H12F3N5O2
• 平均质量: 375.3046896
• 单一同位素质量: 375.09430931
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N(Cc1cc3c(non3)cc1)C)c2)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H12F3N5O2/c1-25(8-9-2-4-12-14(6-9)24-27-23-12)15(26)10-3-5-11-13(7-10)22-16(21-11)17(18,19)20/h2-7H,8H2,1H3,(H,21,22)
• InChIKey: JZYHXTKDNDEWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.7348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8870025
• LogD (pH = 7.4): 2.870199
• Log P: 2.8873856
• 摩尔折射率: 89.9806 cm^3
• 极化性: 34.46835 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.63
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4