2-[5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)furan-2-yl]benzonitrile

• ChemBase编号: 816460
• 分子式: C21H16N2O3
• 平均质量: 344.36334
• 单一同位素质量: 344.11609238
• SMILES: c1(oc(cc1)c1c(C#N)cccc1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C21H16N2O3/c1-12-8-15-16(9-21(25)23-17(15)10-18(12)24)20-7-6-19(26-20)14-5-3-2-4-13(14)11-22/h2-8,10,16,24H,9H2,1H3,(H,23,25)
• InChIKey: IQZHNRGMBSMZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-(7-hydroxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)furan-2-yl]benzonitrile
• 别名: 2-[5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-furyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 9.533859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5528736
• LogD (pH = 7.4): 3.5497527
• Log P: 3.5529137
• 摩尔折射率: 99.0548 cm^3
• 极化性: 37.930542 Å^3
• 极化表面积: 86.26 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: 2
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 2