2-(4-chloro-3-methylphenoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 207818
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c12n(c(=O)nc(c1)Oc1cc(c(cc1)Cl)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C21H19ClN2O4/c1-12-8-14(4-5-16(12)22)28-20-11-17-15-10-19(27-3)18(26-2)9-13(15)6-7-24(17)21(25)23-20/h4-5,8-11H,6-7H2,1-3H3
• InChIKey: PJBHDXDSUJCNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methylphenoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-(4-chloro-3-methylphenoxy)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164263728
• PubChem CID: 1781445

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6796548
• LogD (pH = 7.4): 3.6796548
• Log P: 3.6796548
• 摩尔折射率: 107.2127 cm^3
• 极化性: 40.63573 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4
• 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