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

• ChemBase编号: 223034
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O4/c1-13-20-17-6-4-3-5-16(17)18(22)21(13)11-12-25-19(23)14-7-9-15(24-2)10-8-14/h3-10H,11-12H2,1-2H3
• InChIKey: PXHBXKUOWPWMQU-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 4-methoxybenzoate
• IUPAC传统名: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 4-methoxybenzoate

登记号

• PubChem SID: 164278944
• PubChem CID: 30338974

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.641904
• LogD (pH = 7.4): 2.6446085
• Log P: 2.644643
• 摩尔折射率: 94.8641 cm^3
• 极化性: 35.209114 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6
• 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