ethyl 4-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoate

• ChemBase编号: 245553
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N2O3/c1-3-23-18(22)13-8-10-14(11-9-13)20-12(2)19-16-7-5-4-6-15(16)17(20)21/h4-11H,3H2,1-2H3
• InChIKey: MUNBUKDEKFBKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoate
• IUPAC传统名: ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
• 别名: ethyl 4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate

登记号

• CAS号: 4005-02-1
• MDL号: MFCD01816208
• PubChem SID: 164301463
• PubChem CID: 744635

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0153599
• LogD (pH = 7.4): 3.0153599
• Log P: 3.0153599
• 摩尔折射率: 88.8381 cm^3
• 极化性: 32.853687 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 173 - 175°C
• 疏水性(logP): 2.99

产品相关信息

• 纯度: 95%