2-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase编号: 700483
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: c1(nc(no1)CCc1ccccc1)c1c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H17N3O/c1-14-13-17(16-9-5-6-10-18(16)21-14)20-22-19(23-24-20)12-11-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3
• InChIKey: UDQNAQSSYKIFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 2-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 2-methyl-4-[3-(2-phenylethyl)-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): 4.9378986
• LogD (pH = 7.4): 4.938275
• Log P: 4.9382796
• 摩尔折射率: 104.2358 cm^3
• 极化性: 37.282745 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.16
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4