2,3-dimethyl-6-(4-methylphenoxy)-1,4-dihydroquinolin-4-one

• ChemBase编号: 243206
• 分子式: C18H17NO2
• 平均质量: 279.33308
• 单一同位素质量: 279.12592879
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Oc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc2c(c1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C18H17NO2/c1-11-4-6-14(7-5-11)21-15-8-9-17-16(10-15)18(20)12(2)13(3)19-17/h4-10H,1-3H3,(H,19,20)
• InChIKey: OGYASEAEQPHEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(4-methylphenoxy)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(4-methylphenoxy)-1H-quinolin-4-one
• 别名: 2,3-dimethyl-6-(4-methylphenoxy)quinolin-4(1H)-one

登记号

• MDL号: MFCD22578621
• PubChem SID: 164299116
• PubChem CID: 60996237

理论计算性质

• Acid pKa: 11.91171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5612383
• LogD (pH = 7.4): 4.5612493
• Log P: 4.5612617
• 摩尔折射率: 86.4769 cm^3
• 极化性: 31.854164 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 284 - 286°C
• 疏水性(logP): 3.827

产品相关信息

• 纯度: 95%