4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 195629
• 分子式: C28H25NO7
• 平均质量: 487.5006
• 单一同位素质量: 487.16310215
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-18-24(35-25(30)14-15-29-28(32)34-17-19-6-4-3-5-7-19)13-12-22-23(16-26(31)36-27(18)22)20-8-10-21(33-2)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,32)
• InChIKey: RSISKKNXJULSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164251539
• PubChem CID: 1799029

理论计算性质

• Acid pKa: 14.49613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.655063
• LogD (pH = 7.4): 4.655063
• Log P: 4.655063
• 摩尔折射率: 141.4772 cm^3
• 极化性: 51.023598 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 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