N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetamide

• ChemBase编号: 228059
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCc1cc(c(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(CNC(=O)Cc2nn(CC(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C23H27N3O4/c1-15(2)14-26-23(28)18-8-6-5-7-17(18)19(25-26)12-22(27)24-13-16-9-10-20(29-3)21(11-16)30-4/h5-11,15H,12-14H2,1-4H3,(H,24,27)
• InChIKey: UPGCURBLRYLBQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283969
• PubChem CID: 71755177

理论计算性质

• Acid pKa: 12.413123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0211058
• LogD (pH = 7.4): 3.0211017
• Log P: 3.0211058
• 摩尔折射率: 115.2392 cm^3
• 极化性: 43.721622 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 8
• 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