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

• ChemBase编号: 183148
• 分子式: C18H13N3O3
• 平均质量: 319.31412
• 单一同位素质量: 319.09569129
• SMILES: c1(c2[nH]c(=O)c3c(n2)cccc3)c(=O)n(c2c(c1O)cccc2)C
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H13N3O3/c1-21-13-9-5-3-7-11(13)15(22)14(18(21)24)16-19-12-8-4-2-6-10(12)17(23)20-16/h2-9,22H,1H3,(H,19,20,23)
• InChIKey: UYYZRITWKXWUPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239058
• PubChem CID: 5338103

理论计算性质

• Acid pKa: 6.589525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2577885
• LogD (pH = 7.4): 0.4152104
• Log P: 1.2916908
• 摩尔折射率: 91.1079 cm^3
• 极化性: 32.861633 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 1
• 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