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

• ChemBase编号: 201226
• 分子式: C24H31NO6
• 平均质量: 429.50604
• 单一同位素质量: 429.21513772
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31NO6/c1-5-16-12-21(26)30-20-13-18(10-11-19(16)20)29-22(27)17-8-6-15(7-9-17)14-25-23(28)31-24(2,3)4/h10-13,15,17H,5-9,14H2,1-4H3,(H,25,28)/t15-,17?
• InChIKey: ZYGKAYLZIYAUON-POXFLZKWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257136
• PubChem CID: 1759350

理论计算性质

• Acid pKa: 15.12728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.561596
• LogD (pH = 7.4): 4.561596
• Log P: 4.561596
• 摩尔折射率: 115.697 cm^3
• 极化性: 45.262226 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds