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

• ChemBase编号: 222879
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N2O5/c1-13-21-16-7-5-4-6-15(16)19(23)22(13)10-11-27-20(24)14-8-9-17(25-2)18(12-14)26-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: POBNNEWVDFVXHP-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 3,4-dimethoxybenzoate
• IUPAC传统名: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164278789
• PubChem CID: 30339002

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.484233
• LogD (pH = 7.4): 2.4869373
• Log P: 2.4869719
• 摩尔折射率: 101.3273 cm^3
• 极化性: 37.746742 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 7
• 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