4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196811
• 分子式: C33H27NO7
• 平均质量: 549.56998
• 单一同位素质量: 549.17875221
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H27NO7/c1-21-28(18-17-26-27(19-29(35)41-31(21)26)23-13-15-25(38-2)16-14-23)40-32(36)30(24-11-7-4-8-12-24)34-33(37)39-20-22-9-5-3-6-10-22/h3-19,30H,20H2,1-2H3,(H,34,37)
• InChIKey: RGLVZHFCZXQRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164252721
• PubChem CID: 3277137

理论计算性质

• Acid pKa: 12.719649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.35448
• LogD (pH = 7.4): 6.354478
• Log P: 6.35448
• 摩尔折射率: 161.1357 cm^3
• 极化性: 58.75775 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 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