8-[5-(dimethyl-1,2-oxazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase编号: 535069
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n(nc(n1)CC(C)C)c1c2ncccc2ccc1)c1c(onc1C)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1cccc2c1nccc2)c1c(C)noc1C)C
• InChI: InChI=1S/C20H21N5O/c1-12(2)11-17-22-20(18-13(3)24-26-14(18)4)25(23-17)16-9-5-7-15-8-6-10-21-19(15)16/h5-10,12H,11H2,1-4H3
• InChIKey: ISKOFGDTIJYNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(dimethyl-1,2-oxazol-4-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC传统名: 8-[5-(dimethyl-1,2-oxazol-4-yl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]quinoline
• 别名: 8-[5-(3,5-dimethylisoxazol-4-yl)-3-isobutyl-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2376404
• LogD (pH = 7.4): 4.2398624
• Log P: 4.2398906
• 摩尔折射率: 112.2008 cm^3
• 极化性: 40.24843 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.73
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4