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

• ChemBase编号: 225286
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N3O5/c1-19(2)9-13(7-8-27-19)21-15(23)11-22-18(24)16-12(10-20-22)5-6-14(25-3)17(16)26-4/h5-6,10,13H,7-9,11H2,1-4H3,(H,21,23)
• InChIKey: DZPURMSVYCPUOE-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-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

登记号

• PubChem SID: 164281196
• PubChem CID: 56763500

理论计算性质

• Acid pKa: 14.698655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45127702
• LogD (pH = 7.4): 0.451277
• Log P: 0.45127702
• 摩尔折射率: 100.3366 cm^3
• 极化性: 37.84751 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 5
• 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