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

• ChemBase编号: 208577
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12n(c(=O)nc(c1)Oc1c(CC)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccccc2CC)nc1=O
• InChI: InChI=1S/C22H22N2O4/c1-4-14-7-5-6-8-18(14)28-21-13-17-16-12-20(27-3)19(26-2)11-15(16)9-10-24(17)22(25)23-21/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: ZZQOACWGLQONLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264487
• PubChem CID: 1784292

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.520179
• LogD (pH = 7.4): 3.520179
• Log P: 3.520179
• 摩尔折射率: 107.0089 cm^3
• 极化性: 40.59109 Å^3
• 极化表面积: 60.36 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