7,8-dimethoxy-2-[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 223874
• 分子式: C21H18N2O6
• 平均质量: 394.37742
• 单一同位素质量: 394.11648631
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)Cc1c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C21H18N2O6/c1-26-14-5-6-15-13(8-18(24)29-17(15)9-14)11-23-21(25)19-12(10-22-23)4-7-16(27-2)20(19)28-3/h4-10H,11H2,1-3H3
• InChIKey: JYMTYDBGEDILNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-2-[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 7,8-dimethoxy-2-[(7-methoxy-2-oxochromen-4-yl)methyl]phthalazin-1-one

登记号

• PubChem SID: 164279784
• PubChem CID: 49652557

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0611112
• LogD (pH = 7.4): 2.0611112
• Log P: 2.0611112
• 摩尔折射率: 105.8078 cm^3
• 极化性: 39.407337 Å^3
• 极化表面积: 86.66 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