3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196348
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-17-18(2)25(29)34-23-15-21(13-14-22(17)23)33-26(30)24(20-11-7-4-8-12-20)28-27(31)32-16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,28,31)
• InChIKey: ATAASZLKDCSTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 3,4-dimethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164252258
• PubChem CID: 3798937

理论计算性质

• Acid pKa: 12.717941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.260476
• LogD (pH = 7.4): 5.260474
• Log P: 5.260476
• 摩尔折射率: 124.7177 cm^3
• 极化性: 48.574413 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds