3-(3,4-dimethoxyphenyl)-3-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 219383
• 分子式: C25H27NO8
• 平均质量: 469.48378
• 单一同位素质量: 469.17366683
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C25H27NO8/c1-13-16-6-8-19(27)14(2)24(16)34-25(31)17(13)7-10-22(28)26-18(12-23(29)30)15-5-9-20(32-3)21(11-15)33-4/h5-6,8-9,11,18,27H,7,10,12H2,1-4H3,(H,26,28)(H,29,30)
• InChIKey: VDQHEOMZGCDBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-3-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-3-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164275293
• PubChem CID: 16409286

理论计算性质

• Acid pKa: 3.7828665
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1381167
• LogD (pH = 7.4): -0.47305807
• Log P: 2.8576834
• 摩尔折射率: 122.7893 cm^3
• 极化性: 47.379745 Å^3
• 极化表面积: 131.39 Å^2
• 可自由旋转的化学键: 9
• 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