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

• ChemBase编号: 197861
• 分子式: C31H31NO7
• 平均质量: 529.58034
• 单一同位素质量: 529.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-4-5-11-26(32-31(35)37-19-21-9-7-6-8-10-21)30(34)38-27-17-16-24-25(18-28(33)39-29(24)20(27)2)22-12-14-23(36-3)15-13-22/h6-10,12-18,26H,4-5,11,19H2,1-3H3,(H,32,35)
• InChIKey: ZKNWZTTXWRXSFS-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 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164253771
• PubChem CID: 3696905

理论计算性质

• Acid pKa: 12.965456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.398474
• LogD (pH = 7.4): 6.3984733
• Log P: 6.398474
• 摩尔折射率: 154.9977 cm^3
• 极化性: 56.539112 Å^3
• 极化表面积: 100.16 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