4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 197680
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCCCNC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C26H29NO6/c1-3-20-16-24(29)33-22-15-18(2)14-21(25(20)22)32-23(28)12-8-5-9-13-27-26(30)31-17-19-10-6-4-7-11-19/h4,6-7,10-11,14-16H,3,5,8-9,12-13,17H2,1-2H3,(H,27,30)
• InChIKey: GTKPQSSPSFEQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164253590
• PubChem CID: 3839420

理论计算性质

• Acid pKa: 15.190955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3012977
• LogD (pH = 7.4): 5.3012977
• Log P: 5.3012977
• 摩尔折射率: 124.3013 cm^3
• 极化性: 48.1234 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 12
• 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