3-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 195195
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO6/c1-9-10(2)17(22)24-16-11(3)13(5-4-12(9)16)23-8-14(19)18-7-6-15(20)21/h4-5H,6-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: DKAVUNCQGBGDEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251105
• PubChem CID: 1798871

理论计算性质

• Acid pKa: 3.6099882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44195402
• LogD (pH = 7.4): -1.8957603
• Log P: 1.4437677
• 摩尔折射率: 85.2796 cm^3
• 极化性: 32.837296 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