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

• ChemBase编号: 204694
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C28H31NO6/c1-3-21-15-25(30)34-23-13-18(2)14-24(26(21)23)35-27(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: QFOJHJABMTUAFT-XYWHTSSQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260604
• PubChem CID: 4221530

理论计算性质

• Acid pKa: 15.056388
• 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: 51.076626 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