3-(hydroxymethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 121709
• 分子式: C12H13NO3
• 平均质量: 219.23652
• 单一同位素质量: 219.08954328
• SMILES: c1(=O)n(c2c(cc1CO)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)CO
• InChI: InChI=1S/C12H13NO3/c1-13-11-4-3-10(16-2)6-8(11)5-9(7-14)12(13)15/h3-6,14H,7H2,1-2H3
• InChIKey: WTKAOIYWXLMZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(hydroxymethyl)-6-methoxy-1-methylquinolin-2-one
• 别名: 3-(hydroxymethyl)-6-methoxy-1-methylquinolin-2(1H)-one

登记号

• PubChem SID: 162216062
• PubChem CID: 4914643

理论计算性质

• Acid pKa: 14.903229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4183164
• LogD (pH = 7.4): 0.41831645
• Log P: 0.41831648
• 摩尔折射率: 60.9901 cm^3
• 极化性: 22.976963 Å^3
• 极化表面积: 49.77 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