5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 207638
• 分子式: C31H29NO7
• 平均质量: 527.56446
• 单一同位素质量: 527.19440227
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C31H29NO7/c33-25-15-24(16-28-29(25)26(34)17-27(39-28)22-9-5-2-6-10-22)38-30(35)23-13-11-20(12-14-23)18-32-31(36)37-19-21-7-3-1-4-8-21/h1-10,15-17,20,23,33H,11-14,18-19H2,(H,32,36)/t20-,23?
• InChIKey: JSVVVFVSTMDBEL-FDBFYXBASA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164263548
• PubChem CID: 5926097

理论计算性质

• Acid pKa: 8.1216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.017578
• LogD (pH = 7.4): 5.9437947
• Log P: 6.018606
• 摩尔折射率: 145.0245 cm^3
• 极化性: 55.805378 Å^3
• 极化表面积: 111.16 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