4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 185068
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H17NO6/c1-13-9-18(22)27-17-10-15(7-8-16(13)17)26-19(23)11-21-20(24)25-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,24)
• InChIKey: AVYLZKRSKKVURF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240978
• PubChem CID: 1788279

理论计算性质

• Acid pKa: 12.905848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9284961
• LogD (pH = 7.4): 2.928495
• Log P: 2.9284961
• 摩尔折射率: 96.0027 cm^3
• 极化性: 37.17781 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