2-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 223755
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)Cn1nc(ccc1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H23N3O4/c1-15-24(19-13-18(31-4)9-11-21(19)26(15)2)22(28)14-27-23(29)12-10-20(25-27)16-5-7-17(30-3)8-6-16/h5-13H,14H2,1-4H3
• InChIKey: DISSIYMVGFARQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-6-(4-methoxyphenyl)pyridazin-3-one

登记号

• PubChem SID: 164279665
• PubChem CID: 49652464

理论计算性质

• Acid pKa: 14.793186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0224378
• LogD (pH = 7.4): 3.0224378
• Log P: 3.0224378
• 摩尔折射率: 119.5611 cm^3
• 极化性: 45.74133 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 6
• 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