5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 5853
• 分子式: C13H15NO3
• 平均质量: 233.2631
• 单一同位素质量: 233.10519335
• SMILES: O=c1n(C)c2c(OC)ccc(OC)c2c(C)c1
• Canonical SMILES: COc1ccc(c2c1c(C)cc(=O)n2C)OC
• InChI: InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
• InChIKey: FTGZPMFPUDKJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5,8-dimethoxy-1,4-dimethylquinolin-2-one
• 别名: 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

登记号

• PubChem SID: 99444699; 160969280
• PubChem CID: 1504717

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4452604
• LogD (pH = 7.4): 1.4452605
• Log P: 1.4452605
• 摩尔折射率: 65.6035 cm^3
• 极化性: 24.873 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -2.01
• 溶解度: 2.29e+00 g/l

详细说明

DrugBank - DB08228

Drug information: experimental