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

• ChemBase编号: 530127
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C14H20N6O3/c1-10-14(18-23-17-10)22-8-7-15-13(21)12-9-20(19-16-12)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,21)
• InChIKey: SPDLVQOBOSNPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-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: 11.69542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2383895
• LogD (pH = 7.4): 1.2383703
• Log P: 1.2383898
• 摩尔折射率: 93.7635 cm^3
• 极化性: 30.347626 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6