3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 197259
• 分子式: C31H31NO6
• 平均质量: 513.58094
• 单一同位素质量: 513.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-19-23-16-17-25(20(2)27(23)37-28(33)24(19)18-21-12-8-6-9-13-21)36-29(34)26(22-14-10-7-11-15-22)32-30(35)38-31(3,4)5/h6-17,26H,18H2,1-5H3,(H,32,35)
• InChIKey: NDKFSSBPPPWUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164253169
• PubChem CID: 3842133

理论计算性质

• Log P: 6.6817565
• 摩尔折射率: 143.6479 cm^3
• 极化性: 55.86462 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.8217535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.6817565
• LogD (pH = 7.4): 6.681755

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds