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

• ChemBase编号: 222689
• 分子式: C20H21N3O6
• 平均质量: 399.39724
• 单一同位素质量: 399.14303541
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C20H21N3O6/c1-26-14-8-6-13(9-16(14)28-3)22-17(24)11-23-20(25)18-12(10-21-23)5-7-15(27-2)19(18)29-4/h5-10H,11H2,1-4H3,(H,22,24)
• InChIKey: KIWRPTKFOIQIHP-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-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-(3,4-dimethoxyphenyl)acetamide

登记号

• PubChem SID: 164278599
• PubChem CID: 39378392

理论计算性质

• Acid pKa: 11.691958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4951649
• LogD (pH = 7.4): 1.495143
• Log P: 1.4951651
• 摩尔折射率: 107.2889 cm^3
• 极化性: 39.621017 Å^3
• 极化表面积: 98.69 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