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

• ChemBase编号: 222990
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N2O3/c1-10(2)15(19)20-9-8-17-11(3)16-13-7-5-4-6-12(13)14(17)18/h4-7,10H,8-9H2,1-3H3
• InChIKey: YLXHCNALKIUHJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278900
• PubChem CID: 30339183

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9889234
• LogD (pH = 7.4): 1.9916275
• Log P: 1.9916621
• 摩尔折射率: 76.9318 cm^3
• 极化性: 28.652657 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 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