3-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 197351
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCC(=O)O)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-6-12(23-8-14(19)18-5-4-15(20)21)16-10(2)11(3)17(22)24-13(16)7-9/h6-7H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: BFTRNEQEOULUGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253261
• PubChem CID: 1750935

理论计算性质

• Acid pKa: 3.6300695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42257434
• LogD (pH = 7.4): -1.888541
• Log P: 1.4437677
• 摩尔折射率: 85.2796 cm^3
• 极化性: 32.837357 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