2-(1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 180847
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c1(c2[nH]c(=O)c3c(n2)cccc3)c(=O)n(c2c(c1O)cccc2)CC
• Canonical SMILES: CCn1c(=O)c(c2nc3ccccc3c(=O)[nH]2)c(c2c1cccc2)O
• InChI: InChI=1S/C19H15N3O3/c1-2-22-14-10-6-4-8-12(14)16(23)15(19(22)25)17-20-13-9-5-3-7-11(13)18(24)21-17/h3-10,23H,2H2,1H3,(H,20,21,24)
• InChIKey: ZOXBBYFIKXVHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)-3H-quinazolin-4-one

登记号

• PubChem SID: 164236757
• PubChem CID: 5338104

理论计算性质

• Acid pKa: 6.63975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6181757
• LogD (pH = 7.4): 0.8148838
• Log P: 1.6484988
• 摩尔折射率: 95.8565 cm^3
• 极化性: 34.698887 Å^3
• 极化表面积: 82.0 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