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

• ChemBase编号: 207675
• 分子式: C28H31NO7
• 平均质量: 493.54824
• 单一同位素质量: 493.21005234
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCC(CC1)C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C28H31NO7/c1-28(2,3)36-27(33)29-16-17-9-11-19(12-10-17)26(32)34-20-13-21(30)25-22(31)15-23(35-24(25)14-20)18-7-5-4-6-8-18/h4-8,13-15,17,19,30H,9-12,16H2,1-3H3,(H,29,33)/t17-,19?
• InChIKey: WFOFORPOTPCAOD-VYOWRKJJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263585
• PubChem CID: 6148332

理论计算性质

• Acid pKa: 8.1216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.3470645
• LogD (pH = 7.4): 5.273281
• Log P: 5.3480926
• 摩尔折射率: 134.2175 cm^3
• 极化性: 51.754704 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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