6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase编号: 121706
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)C=O)CC(C)C
• Canonical SMILES: O=Cc1cc2cc(C)ccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C15H17NO2/c1-10(2)8-16-14-5-4-11(3)6-12(14)7-13(9-17)15(16)18/h4-7,9-10H,8H2,1-3H3
• InChIKey: BQPQJZHXWMLMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC传统名: 6-methyl-1-(2-methylpropyl)-2-oxoquinoline-3-carbaldehyde
• 别名: 1-isobutyl-6-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

登记号

• PubChem SID: 162216059
• PubChem CID: 4914632

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.64756
• LogD (pH = 7.4): 2.64756
• Log P: 2.64756
• 摩尔折射率: 72.3294 cm^3
• 极化性: 27.191732 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 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