2-[3-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 224212
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1(nc(ccc1=O)c1cc(c(cc1)OC)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)c1ccc(=O)n(n1)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O4/c1-31-21-9-7-16(13-22(21)32-2)19-8-10-24(30)28(27-19)15-23(29)25-12-11-17-14-26-20-6-4-3-5-18(17)20/h3-10,13-14,26H,11-12,15H2,1-2H3,(H,25,29)
• InChIKey: UERSAGMSJODTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164280122
• PubChem CID: 51052197

理论计算性质

• Acid pKa: 14.885946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2748291
• LogD (pH = 7.4): 2.2748291
• Log P: 2.2748291
• 摩尔折射率: 121.7841 cm^3
• 极化性: 47.050156 Å^3
• 极化表面积: 96.02 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