3-cyclobutyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole

• ChemBase编号: 827572
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1c([nH]nc1C1CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CC(C1)c1n[nH]c(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H15N3O2/c1-2-9(3-1)13-15-14(17-16-13)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9H,1-3,6-7H2,(H,15,16,17)
• InChIKey: ZFYCMUJNJTXOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole
• 别名: 3-cyclobutyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.3498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7699802
• LogD (pH = 7.4): 2.7258184
• Log P: 2.7706544
• 摩尔折射率: 81.6031 cm^3
• 极化性: 27.386549 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.48
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2