3-ethyl-2-methyl-6-phenoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 242279
• 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)Oc1ccccc1)CC
• Canonical SMILES: CCc1c(C)[nH]c2c(c1=O)cc(cc2)Oc1ccccc1
• InChI: InChI=1S/C18H17NO2/c1-3-15-12(2)19-17-10-9-14(11-16(17)18(15)20)21-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,20)
• InChIKey: VPQRWPQXAKWUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-methyl-6-phenoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-ethyl-2-methyl-6-phenoxy-1H-quinolin-4-one
• 别名: 3-ethyl-2-methyl-6-phenoxy-1,4-dihydroquinolin-4-one

登记号

• MDL号: MFCD18466770
• PubChem SID: 164298189
• PubChem CID: 60999281

理论计算性质

• Acid pKa: 11.589394
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.492385
• LogD (pH = 7.4): 4.4923825
• Log P: 4.492409
• 摩尔折射率: 86.0367 cm^3
• 极化性: 31.933561 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 266 - 268°C
• 疏水性(logP): 3.857

产品相关信息

• 纯度: 95%