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

• ChemBase编号: 577732
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)Cc1nonc1C
• Canonical SMILES: Cc1nonc1Cc1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C16H23N5O4/c1-11-14(20-25-19-11)8-15-17-16(12-2-4-22-5-3-12)18-21(15)9-13-10-23-6-7-24-13/h12-13H,2-10H2,1H3
• InChIKey: RRMUZBICIXOMEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.48676255
• LogD (pH = 7.4): 0.48686713
• Log P: 0.48686847
• 摩尔折射率: 101.0515 cm^3
• 极化性: 33.524414 Å^3
• 极化表面积: 97.32 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: 8
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.43
• 极化表面积: 97.32 Å^2
• 可自由旋转的化学键: 5