4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)quinoline

• ChemBase编号: 400880
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: n1c(onc1C(C)(C)C)c1c2c(ncc1)cccc2
• Canonical SMILES: CC(c1noc(n1)c1ccnc2c1cccc2)(C)C
• InChI: InChI=1S/C15H15N3O/c1-15(2,3)14-17-13(19-18-14)11-8-9-16-12-7-5-4-6-10(11)12/h4-9H,1-3H3
• InChIKey: PCEIEABAKKGYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)quinoline
• IUPAC传统名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)quinoline
• 别名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.286661
• LogD (pH = 7.4): 4.28674
• Log P: 4.286741
• 摩尔折射率: 84.0238 cm^3
• 极化性: 29.65644 Å^3
• 极化表面积: 51.81 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: 0
• Log P: 3.17
• LOG S: -3.75
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2