3-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)propanenitrile

• ChemBase编号: 124843
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: c12c(n(ccc1=O)CCC#N)ccc(c2)OC
• Canonical SMILES: N#CCCn1ccc(=O)c2c1ccc(c2)OC
• InChI: InChI=1S/C13H12N2O2/c1-17-10-3-4-12-11(9-10)13(16)5-8-15(12)7-2-6-14/h3-5,8-9H,2,7H2,1H3
• InChIKey: JJHMIVORYZTTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)propanenitrile
• IUPAC传统名: 3-(6-methoxy-4-oxoquinolin-1-yl)propanenitrile
• 别名: 3-(6-methoxy-4-oxoquinolin-1(4H)-yl)propanenitrile

登记号

• PubChem SID: 162219196
• PubChem CID: 45588947

理论计算性质

• Acid pKa: 16.589333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4010323
• LogD (pH = 7.4): 1.4011347
• Log P: 1.401136
• 摩尔折射率: 65.48 cm^3
• 极化性: 23.958418 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true