1-[(2,6-difluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 729106
• 分子式: C15H14F2N6O3
• 平均质量: 364.3068664
• 单一同位素质量: 364.10954478
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCOc1nonc1C
• InChI: InChI=1S/C15H14F2N6O3/c1-9-15(21-26-20-9)25-6-5-18-14(24)13-8-23(22-19-13)7-10-11(16)3-2-4-12(10)17/h2-4,8H,5-7H2,1H3,(H,18,24)
• InChIKey: DRTQGQQUCSMPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6925535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.448996
• LogD (pH = 7.4): 1.4489766
• Log P: 1.4489963
• 摩尔折射率: 97.7947 cm^3
• 极化性: 31.026964 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.33
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7