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

• ChemBase编号: 223711
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)Cc1c2c(oc(=O)c1)c(c(cc2)C)C
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)Cc1cc(=O)oc2c1ccc(c2C)C
• InChI: InChI=1S/C22H20N2O5/c1-12-5-7-16-15(9-18(25)29-20(16)13(12)2)11-24-22(26)19-14(10-23-24)6-8-17(27-3)21(19)28-4/h5-10H,11H2,1-4H3
• InChIKey: GUIBMZSNAKWMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279621
• PubChem CID: 49652434

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2456253
• LogD (pH = 7.4): 3.2456253
• Log P: 3.2456253
• 摩尔折射率: 109.427 cm^3
• 极化性: 40.387516 Å^3
• 极化表面积: 77.43 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