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

• ChemBase编号: 854525
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: n1c(c2c3c(nc(c2)C)cccc3)onc1C(C)(C)C
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C16H17N3O/c1-10-9-12(11-7-5-6-8-13(11)17-10)14-18-15(19-20-14)16(2,3)4/h5-9H,1-4H3
• InChIKey: UTOGYTMDXQKBJO-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-methylquinoline
• IUPAC传统名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methylquinoline
• 别名: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4870906
• LogD (pH = 7.4): 4.487464
• Log P: 4.4874687
• 摩尔折射率: 88.6153 cm^3
• 极化性: 31.42105 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: 3.67
• LOG S: -4.28
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2