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

• ChemBase编号: 198220
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-4-11(22-7-13(18)17-6-14(19)20)15-9(2)10(3)16(21)23-12(15)5-8/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: SLXGCWXVDUAKSV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254130
• PubChem CID: 907682

理论计算性质

• Acid pKa: 3.023218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.234615
• LogD (pH = 7.4): -2.2650156
• Log P: 1.2067549
• 摩尔折射率: 80.5802 cm^3
• 极化性: 31.010075 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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