4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,8-dimethylquinoline

• ChemBase编号: 636685
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: n1c(c2c3c(nc(c2)C)c(ccc3)C)onc1C(C)(C)C
• Canonical SMILES: Cc1cc(c2onc(n2)C(C)(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H19N3O/c1-10-7-6-8-12-13(9-11(2)18-14(10)12)15-19-16(20-21-15)17(3,4)5/h6-9H,1-5H3
• InChIKey: XHXCWEKHLFCFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,8-dimethylquinoline
• IUPAC传统名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,8-dimethylquinoline
• 别名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9869037
• LogD (pH = 7.4): 4.987271
• Log P: 4.9872756
• 摩尔折射率: 93.6565 cm^3
• 极化性: 33.186485 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: 4.17
• LOG S: -4.81
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2