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

• ChemBase编号: 223921
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)Cn1nc(c2occc2)ccc1=O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Cn1nc(ccc1=O)c1ccco1)c(n2C)C
• InChI: InChI=1S/C21H19N3O4/c1-13-21(15-11-14(27-3)6-8-17(15)23(13)2)18(25)12-24-20(26)9-7-16(22-24)19-5-4-10-28-19/h4-11H,12H2,1-3H3
• InChIKey: QZJPYLUOOCJIRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279831
• PubChem CID: 49652591

理论计算性质

• Acid pKa: 14.778883
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2403557
• LogD (pH = 7.4): 2.2403557
• Log P: 2.2403557
• 摩尔折射率: 105.4888 cm^3
• 极化性: 40.097984 Å^3
• 极化表面积: 77.04 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