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

• ChemBase编号: 677230
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)c1ccccc1
• Canonical SMILES: C1COC(CO1)Cn1nc(nc1c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-2-4-15(5-3-1)18-19-17(14-6-8-22-9-7-14)20-21(18)12-16-13-23-10-11-24-16/h1-5,14,16H,6-13H2
• InChIKey: WCCHBWXACKOBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-5-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-5-phenyl-1,2,4-triazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-5-phenyl-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): 2.1897542
• LogD (pH = 7.4): 2.1898034
• Log P: 2.189804
• 摩尔折射率: 112.4004 cm^3
• 极化性: 35.399895 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: 1.7
• LOG S: -3.05
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4