3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 204303
• 分子式: C29H33NO7
• 平均质量: 507.57482
• 单一同位素质量: 507.2257024
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C1CC[C@H](CNC(=O)OC(C)(C)C)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33NO7/c1-29(2,3)37-28(33)30-16-18-5-7-20(8-6-18)27(32)36-22-13-14-23-25(15-22)35-17-24(26(23)31)19-9-11-21(34-4)12-10-19/h9-15,17-18,20H,5-8,16H2,1-4H3,(H,30,33)/t18-,20?
• InChIKey: XGSZSQVKZXPNNR-JTMWCAKESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3-(4-methoxyphenyl)-4-oxochromen-7-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260213
• PubChem CID: 3822161

理论计算性质

• Acid pKa: 15.049242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.21417
• LogD (pH = 7.4): 5.21417
• Log P: 5.21417
• 摩尔折射率: 137.4688 cm^3
• 极化性: 53.659897 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 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