2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid

• ChemBase编号: 202195
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C16H17NO6/c1-9-11-5-4-10(22-3)6-13(11)23-16(21)12(9)7-14(18)17(2)8-15(19)20/h4-6H,7-8H2,1-3H3,(H,19,20)
• InChIKey: UDSYKAPNNUJZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid
• IUPAC传统名: [2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylacetamido]acetic acid

登记号

• PubChem SID: 164258105
• PubChem CID: 909080

理论计算性质

• Acid pKa: 3.3263683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5944514
• LogD (pH = 7.4): -2.8570282
• Log P: 0.5633532
• 摩尔折射率: 80.6175 cm^3
• 极化性: 31.081434 Å^3
• 极化表面积: 93.14 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