3-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 207619
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-6-12(23-3)16-10(2)11(17(22)24-13(16)7-9)8-14(19)18-5-4-15(20)21/h6-7H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: DJPSGQRGPKNACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164263529
• PubChem CID: 1780394

理论计算性质

• Acid pKa: 3.6964676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71210945
• LogD (pH = 7.4): -2.2167823
• Log P: 1.0901113
• 摩尔折射率: 85.4614 cm^3
• 极化性: 32.837776 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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