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

• ChemBase编号: 224083
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)Cn1nc(c2occc2)ccc1=O
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)Cn1nc(ccc1=O)c1ccco1
• InChI: InChI=1S/C20H17N3O3/c1-13-20(14-6-3-4-7-16(14)22(13)2)17(24)12-23-19(25)10-9-15(21-23)18-8-5-11-26-18/h3-11H,12H2,1-2H3
• InChIKey: KBKYFSCBSMKLBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279993
• PubChem CID: 49652718

理论计算性质

• Acid pKa: 14.617629
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.398027
• LogD (pH = 7.4): 2.398027
• Log P: 2.398027
• 摩尔折射率: 99.0256 cm^3
• 极化性: 37.57692 Å^3
• 极化表面积: 67.81 Å^2
• 可自由旋转的化学键: 4
• 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