2-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzonitrile

• ChemBase编号: 417810
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12C(c3c(C#N)cccc3)CC(=O)Nc1cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1ccccc1C#N
• InChI: InChI=1S/C18H16N2O3/c1-22-12-7-15-18(16(8-12)23-2)14(9-17(21)20-15)13-6-4-3-5-11(13)10-19/h3-8,14H,9H2,1-2H3,(H,20,21)
• InChIKey: HEUYWVQYCGEXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzonitrile
• IUPAC传统名: 2-(5,7-dimethoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzonitrile
• 别名: 2-(5,7-dimethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.103483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4781957
• LogD (pH = 7.4): 2.4781947
• Log P: 2.4781957
• 摩尔折射率: 87.4775 cm^3
• 极化性: 32.776646 Å^3
• 极化表面积: 71.35 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3