{[1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}(ethyl)methylamine

• ChemBase编号: 641175
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)CN(CC)C
• Canonical SMILES: CCN(Cc1nc(nn1CC1COCCO1)C1CCOCC1)C
• InChI: InChI=1S/C16H28N4O3/c1-3-19(2)11-15-17-16(13-4-6-21-7-5-13)18-20(15)10-14-12-22-8-9-23-14/h13-14H,3-12H2,1-2H3
• InChIKey: JGUPAYLUJCOJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}(ethyl)methylamine
• IUPAC传统名: {[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}(ethyl)methylamine
• 别名: N-{[1-(1,4-dioxan-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6247916
• LogD (pH = 7.4): 0.5100044
• Log P: 0.586612
• 摩尔折射率: 99.9171 cm^3
• 极化性: 34.055935 Å^3
• 极化表面积: 61.64 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: 0.03
• LOG S: -0.58
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6