5-(1,4-dioxan-2-yl)-1-[(3-methylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 762142
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(n(nc1C1CCOCC1)Cc1cc(ccc1)C)C1OCCOC1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1C1COCCO1)C1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-14-3-2-4-15(11-14)12-22-19(17-13-24-9-10-25-17)20-18(21-22)16-5-7-23-8-6-16/h2-4,11,16-17H,5-10,12-13H2,1H3
• InChIKey: IUZBBJPKTUWDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxan-2-yl)-1-[(3-methylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(1,4-dioxan-2-yl)-1-[(3-methylphenyl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-(1,4-dioxan-2-yl)-1-(3-methylbenzyl)-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): 2.5756001
• LogD (pH = 7.4): 2.5756094
• Log P: 2.5756097
• 摩尔折射率: 106.8783 cm^3
• 极化性: 36.496323 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: 1.8
• LOG S: -3.24
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4