2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase编号: 195176
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(OCC(=O)NCC(=O)O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C16H17NO6/c1-3-10-6-15(21)23-16-9(2)12(5-4-11(10)16)22-8-13(18)17-7-14(19)20/h4-6H,3,7-8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: NKMWABKCXZZXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC传统名: {2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}acetic acid

登记号

• PubChem SID: 164251086
• PubChem CID: 907094

理论计算性质

• Acid pKa: 3.2298832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99340177
• LogD (pH = 7.4): -2.1842623
• Log P: 1.2557731
• 摩尔折射率: 80.8241 cm^3
• 极化性: 31.010126 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