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

• ChemBase编号: 197848
• 分子式: C32H27NO7
• 平均质量: 537.55928
• 单一同位素质量: 537.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H27NO7/c1-20-28(16-15-25-24-14-13-23(37-2)18-26(24)30(34)40-29(20)25)39-31(35)27(17-21-9-5-3-6-10-21)33-32(36)38-19-22-11-7-4-8-12-22/h3-16,18,27H,17,19H2,1-2H3,(H,33,36)/t27-/m0/s1
• InChIKey: HVKCJEDTUPVSAT-MHZLTWQESA-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 (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164253758
• PubChem CID: 1752038

理论计算性质

• Acid pKa: 12.940171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.35191
• LogD (pH = 7.4): 6.351909
• Log P: 6.35191
• 摩尔折射率: 147.7285 cm^3
• 极化性: 58.423203 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds