2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase编号: 224856
• 分子式: C22H25N3O6
• 平均质量: 427.4504
• 单一同位素质量: 427.17433554
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cn2ncc3c(c2=O)c(OC)c(cc3)OC)ccc1OC
• InChI: InChI=1S/C22H25N3O6/c1-28-16-7-5-14(11-18(16)30-3)9-10-23-19(26)13-25-22(27)20-15(12-24-25)6-8-17(29-2)21(20)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)
• InChIKey: XSYREURPVDEGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164280766
• PubChem CID: 52905386

理论计算性质

• Acid pKa: 14.648409
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.490731
• LogD (pH = 7.4): 1.490731
• Log P: 1.490731
• 摩尔折射率: 115.0981 cm^3
• 极化性: 43.29399 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 9
• 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