8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase编号: 197280
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-4-9-19-15-23(28)33-24-17(3)22(14-13-20(19)24)32-25(29)21(10-5-2)27-26(30)31-16-18-11-7-6-8-12-18/h6-8,11-15,21H,4-5,9-10,16H2,1-3H3,(H,27,30)
• InChIKey: XQBAXLFHLITCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC传统名: 8-methyl-2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

登记号

• PubChem SID: 164253190
• PubChem CID: 4300941

理论计算性质

• Acid pKa: 12.9976425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.86691
• LogD (pH = 7.4): 5.866909
• Log P: 5.8669105
• 摩尔折射率: 123.8648 cm^3
• 极化性: 48.123165 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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