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

• ChemBase编号: 184784
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H17NO6/c1-3-21-16(20)8-17-14(18)9-22-11-4-5-12-10(2)6-15(19)23-13(12)7-11/h4-7H,3,8-9H2,1-2H3,(H,17,18)
• InChIKey: MFVMHSCORMPTGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240694
• PubChem CID: 1640454

理论计算性质

• Acid pKa: 11.748505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80048484
• LogD (pH = 7.4): 0.8004678
• Log P: 0.800485
• 摩尔折射率: 80.6996 cm^3
• 极化性: 31.3226 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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