methyl 2-[7-(carbamoylmethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate

• ChemBase编号: 197939
• 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)OCC(=O)N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C15H15NO6/c1-8-10-4-3-9(21-7-13(16)17)5-12(10)22-15(19)11(8)6-14(18)20-2/h3-5H,6-7H2,1-2H3,(H2,16,17)
• InChIKey: BIZZQHILOOPXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-(carbamoylmethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[7-(carbamoylmethoxy)-4-methyl-2-oxochromen-3-yl]acetate

登记号

• PubChem SID: 164253849
• PubChem CID: 907634

理论计算性质

• Acid pKa: 14.942155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2618951
• LogD (pH = 7.4): 0.26189512
• Log P: 0.2618951
• 摩尔折射率: 75.5932 cm^3
• 极化性: 29.495083 Å^3
• 极化表面积: 104.92 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