2-[3-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase编号: 124254
• 分子式: C14H14N2O5
• 平均质量: 290.27136
• 单一同位素质量: 290.09027156
• SMILES: n1(nc(ccc1=O)c1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1OC)c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C14H14N2O5/c1-20-11-5-3-9(7-12(11)21-2)10-4-6-13(17)16(15-10)8-14(18)19/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: ZXEJRJJZHPQWBL-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]acetic acid
• IUPAC传统名: [3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetic acid
• 别名: 2-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• PubChem SID: 162218607
• PubChem CID: 49652000

理论计算性质

• Acid pKa: 2.9966736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7194097
• LogD (pH = 7.4): -2.7287862
• Log P: 0.7461994
• 摩尔折射率: 74.6111 cm^3
• 极化性: 27.974163 Å^3
• 极化表面积: 88.43 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