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

• ChemBase编号: 201093
• 分子式: C15H15NO6
• 平均质量: 305.2827
• 单一同位素质量: 305.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-8-10-4-3-9(21-2)5-12(10)22-15(20)11(8)6-13(17)16-7-14(18)19/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MRRGKOFYZAZNJO-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)acetamido]acetic acid
• IUPAC传统名: [2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164257003
• PubChem CID: 908721

理论计算性质

• Acid pKa: 3.234873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9047947
• LogD (pH = 7.4): -3.0994253
• Log P: 0.3396771
• 摩尔折射率: 75.7208 cm^3
• 极化性: 29.255709 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