methyl 4-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]benzoate

• ChemBase编号: 221971
• 分子式: C20H19N3O6
• 平均质量: 397.38136
• 单一同位素质量: 397.12738534
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C20H19N3O6/c1-27-15-9-6-13-10-21-23(19(25)17(13)18(15)28-2)11-16(24)22-14-7-4-12(5-8-14)20(26)29-3/h4-10H,11H2,1-3H3,(H,22,24)
• InChIKey: DGWPMYNMHNTJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]benzoate
• IUPAC传统名: methyl 4-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamido]benzoate

登记号

• PubChem SID: 164277881
• PubChem CID: 39377490

理论计算性质

• Acid pKa: 11.655184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8139843
• LogD (pH = 7.4): 1.8139607
• Log P: 1.8139846
• 摩尔折射率: 106.3878 cm^3
• 极化性: 39.01358 Å^3
• 极化表面积: 106.53 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