5-(5-cyclopropyl-1,3-oxazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazole

• ChemBase编号: 628387
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c2c(C3CC3)ocn2)n(nc(n1)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1nn(c(n1)c1ncoc1C1CC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N4O3/c1-2-15-20-18(16-17(11-3-4-11)25-10-19-16)22(21-15)12-5-6-13-14(9-12)24-8-7-23-13/h5-6,9-11H,2-4,7-8H2,1H3
• InChIKey: LVPANCQNKAWLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8889399
• LogD (pH = 7.4): 2.888942
• Log P: 2.888942
• 摩尔折射率: 101.5846 cm^3
• 极化性: 35.42758 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.38
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4