3-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 204021
• 分子式: C17H19NO7
• 平均质量: 349.33526
• 单一同位素质量: 349.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H19NO7/c1-9-10-4-5-12(23-2)16(24-3)15(10)25-17(22)11(9)8-13(19)18-7-6-14(20)21/h4-5H,6-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: WGASMZISRZQOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164259931
• PubChem CID: 1767550

理论计算性质

• Acid pKa: 3.7633858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3185478
• LogD (pH = 7.4): -2.8597972
• Log P: 0.41901857
• 摩尔折射率: 86.8834 cm^3
• 极化性: 33.63681 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