2-{[(4E)-2-(3,4-dimethoxyphenyl)-6-methyl-4H-chromen-4-ylidene]amino}butanoic acid

• ChemBase编号: 231933
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c\1(=N/C(C(=O)O)CC)/cc(oc2c1cc(cc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(C(=O)O)/N=c/1\cc(oc2c1cc(C)cc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO5/c1-5-16(22(24)25)23-17-12-20(28-18-8-6-13(2)10-15(17)18)14-7-9-19(26-3)21(11-14)27-4/h6-12,16H,5H2,1-4H3,(H,24,25)/b23-17+
• InChIKey: MSOJOKQYWZTZTD-HAVVHWLPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4E)-2-(3,4-dimethoxyphenyl)-6-methyl-4H-chromen-4-ylidene]amino}butanoic acid
• IUPAC传统名: 2-{[(4E)-2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino}butanoic acid
• 别名: 2-[2-(3,4-Dimethoxy-phenyl)-6-methyl-chromen-4-ylideneamino]-butyric acid

登记号

• MDL号: MFCD04610260
• PubChem SID: 164287843
• PubChem CID: 3749969

理论计算性质

• Acid pKa: 3.474893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.909234
• LogD (pH = 7.4): 0.5752229
• Log P: 3.7709177
• 摩尔折射率: 106.9951 cm^3
• 极化性: 40.612793 Å^3
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.393

产品相关信息

• 纯度: 95%