8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 197765
• 分子式: C31H25NO7
• 平均质量: 523.5327
• 单一同位素质量: 523.16310215
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H25NO7/c1-19-26(16-15-24-23-14-13-22(36-2)17-25(23)29(33)39-28(19)24)38-30(34)27(21-11-7-4-8-12-21)32-31(35)37-18-20-9-5-3-6-10-20/h3-17,27H,18H2,1-2H3,(H,32,35)
• InChIKey: GQUSRDZBBCCNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164253675
• PubChem CID: 3768464

理论计算性质

• Acid pKa: 12.7335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.063249
• LogD (pH = 7.4): 6.063247
• Log P: 6.063249
• 摩尔折射率: 142.9735 cm^3
• 极化性: 56.57757 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 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