7-methoxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase编号: 119731
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)C=O)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)C=O
• InChI: InChI=1S/C12H11NO3/c1-13-11-6-10(16-2)4-3-8(11)5-9(7-14)12(13)15/h3-7H,1-2H3
• InChIKey: USZZQHXFNKXDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC传统名: 7-methoxy-1-methyl-2-oxoquinoline-3-carbaldehyde
• 别名: 7-methoxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

登记号

• PubChem SID: 162107883
• PubChem CID: 14146167

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73216397
• LogD (pH = 7.4): 0.73216397
• Log P: 0.73216397
• 摩尔折射率: 60.0072 cm^3
• 极化性: 22.432728 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds