4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 195844
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C23H23NO6/c1-3-17-13-21(26)30-19-12-15(2)11-18(22(17)19)29-20(25)9-10-24-23(27)28-14-16-7-5-4-6-8-16/h4-8,11-13H,3,9-10,14H2,1-2H3,(H,24,27)
• InChIKey: WTEIIGXILKGXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164251754
• PubChem CID: 1799510

理论计算性质

• Acid pKa: 14.698309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.123499
• LogD (pH = 7.4): 4.123499
• Log P: 4.123499
• 摩尔折射率: 110.3443 cm^3
• 极化性: 42.6108 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds