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

• ChemBase编号: 700058
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: n1c(nn(c1COC)CC1OCCOC1)C1CCOCC1
• Canonical SMILES: COCc1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C14H23N3O4/c1-18-10-13-15-14(11-2-4-19-5-3-11)16-17(13)8-12-9-20-6-7-21-12/h11-12H,2-10H2,1H3
• InChIKey: XZPDWLZIZAPPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11688135
• LogD (pH = 7.4): 0.11689445
• Log P: 0.11689462
• 摩尔折射率: 88.1929 cm^3
• 极化性: 29.59517 Å^3
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -0.81
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 5