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

• ChemBase编号: 196612
• 分子式: C29H27NO7
• 平均质量: 501.52718
• 单一同位素质量: 501.17875221
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-19-25(36-26(31)9-6-16-30-29(33)35-18-20-7-4-3-5-8-20)15-14-23-24(17-27(32)37-28(19)23)21-10-12-22(34-2)13-11-21/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3,(H,30,33)
• InChIKey: KVEYVPNVKAEEGD-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-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164252522
• PubChem CID: 1749244

理论计算性质

• Acid pKa: 15.074927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.943724
• LogD (pH = 7.4): 4.943724
• Log P: 4.943724
• 摩尔折射率: 146.2322 cm^3
• 极化性: 52.861652 Å^3
• 极化表面积: 100.16 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