2-[3-(2-fluoro-4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 224419
• 分子式: C22H22FN3O6
• 平均质量: 443.4249832
• 单一同位素质量: 443.14926366
• SMILES: n1(nc(c2c(cc(cc2)OC)F)ccc1=O)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)F)c1ccc(=O)n(n1)CC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H22FN3O6/c1-29-14-5-6-15(16(23)11-14)17-7-8-21(28)26(25-17)12-20(27)24-13-9-18(30-2)22(32-4)19(10-13)31-3/h5-11H,12H2,1-4H3,(H,24,27)
• InChIKey: LEHCHQLNSKXFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164280329
• PubChem CID: 51052368

理论计算性质

• Acid pKa: 11.679245
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0078604
• LogD (pH = 7.4): 2.007838
• Log P: 2.0078607
• 摩尔折射率: 116.0312 cm^3
• 极化性: 42.979805 Å^3
• 极化表面积: 98.69 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