4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 202578
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)C1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-3-21-15-25(30)35-26-18(2)24(14-13-23(21)26)34-27(31)22-11-9-19(10-12-22)16-29-28(32)33-17-20-7-5-4-6-8-20/h4-8,13-15,19,22H,3,9-12,16-17H2,1-2H3,(H,29,32)/t19-,22?
• InChIKey: KSTHMKCIXLKGGZ-PDEIUGPBSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164258488
• PubChem CID: 3510648

理论计算性质

• Acid pKa: 15.044622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7455306
• LogD (pH = 7.4): 5.7455306
• Log P: 5.7455306
• 摩尔折射率: 131.5452 cm^3
• 极化性: 51.076572 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds