1-(cyclohexylmethyl)-5-(1,4-dioxan-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 433173
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: n1c(n(nc1C1CCOCC1)CC1CCCCC1)C1OCCOC1
• Canonical SMILES: C1OCC(OC1)c1nc(nn1CC1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-2-4-14(5-3-1)12-21-18(16-13-23-10-11-24-16)19-17(20-21)15-6-8-22-9-7-15/h14-16H,1-13H2
• InChIKey: WWZDABHFUGMXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(1,4-dioxan-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(1,4-dioxan-2-yl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-(1,4-dioxan-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3641284
• LogD (pH = 7.4): 2.3641386
• Log P: 2.3641388
• 摩尔折射率: 102.9695 cm^3
• 极化性: 35.47555 Å^3
• 极化表面积: 58.4 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: 0
• Log P: 2.12
• LOG S: -3.46
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4