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

• ChemBase编号: 819839
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1c(n[nH]c1COCC1OCCC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)COCC1CCCO1
• InChI: InChI=1S/C13H21N3O3/c1-2-11(19-5-1)8-18-9-12-14-13(16-15-12)10-3-6-17-7-4-10/h10-11H,1-9H2,(H,14,15,16)
• InChIKey: YFUGCPQAVKVTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• 别名: 5-[(tetrahydrofuran-2-ylmethoxy)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.774346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7487272
• LogD (pH = 7.4): 0.73152304
• Log P: 0.7489727
• 摩尔折射率: 71.4434 cm^3
• 极化性: 27.107595 Å^3
• 极化表面积: 69.26 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -0.89
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5