5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 363872
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)CC1CCCCC1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C14H21N5O2/c1-20-8-7-13-15-14(21-17-13)12-10-19(18-16-12)9-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3
• InChIKey: FACCKJUDRQBQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(cyclohexylmethyl)-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5588477
• LogD (pH = 7.4): 2.5588477
• Log P: 2.5588477
• 摩尔折射率: 100.1863 cm^3
• 极化性: 29.933739 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.99
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6