7,8-dimethoxy-2-[2-(3-methoxyphenoxy)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 218578
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c12c(=O)n(ncc2ccc(c1OC)OC)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C19H20N2O5/c1-23-14-5-4-6-15(11-14)26-10-9-21-19(22)17-13(12-20-21)7-8-16(24-2)18(17)25-3/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: YIAFAQWMGWEKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-2-[2-(3-methoxyphenoxy)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 7,8-dimethoxy-2-[2-(3-methoxyphenoxy)ethyl]phthalazin-1-one

登记号

• PubChem SID: 164274488
• PubChem CID: 1800505

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3846009
• LogD (pH = 7.4): 2.3846009
• Log P: 2.3846009
• 摩尔折射率: 97.016 cm^3
• 极化性: 36.53217 Å^3
• 极化表面积: 69.59 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