4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 196251
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7/c1-16-21(32-22(28)7-6-14-27-25(30)34-26(2,3)4)13-12-19-20(15-23(29)33-24(16)19)17-8-10-18(31-5)11-9-17/h8-13,15H,6-7,14H2,1-5H3,(H,27,30)
• InChIKey: WCJCUKGVYUBOMG-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 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164252161
• PubChem CID: 1800412

理论计算性质

• Acid pKa: 15.096335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.273211
• LogD (pH = 7.4): 4.273211
• Log P: 4.273211
• 摩尔折射率: 135.4252 cm^3
• 极化性: 48.8123 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