3-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 207275
• 分子式: C17H19NO7
• 平均质量: 349.33526
• 单一同位素质量: 349.11615195
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C17H19NO7/c1-9-10-6-13(23-2)14(24-3)8-12(10)25-17(22)11(9)7-15(19)18-5-4-16(20)21/h6,8H,4-5,7H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: HWEHCJQCUPPMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164263185
• PubChem CID: 1778581

理论计算性质

• Acid pKa: 3.7511475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.330372
• LogD (pH = 7.4): -2.8651202
• Log P: 0.41901857
• 摩尔折射率: 86.8834 cm^3
• 极化性: 33.634468 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 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