6-chloro-4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 206217
• 分子式: C29H32ClNO7
• 平均质量: 542.01988
• 单一同位素质量: 541.18673005
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32ClNO7/c1-29(2,3)38-28(34)31-16-17-5-7-19(8-6-17)27(33)37-25-15-24-22(13-23(25)30)21(14-26(32)36-24)18-9-11-20(35-4)12-10-18/h9-15,17,19H,5-8,16H2,1-4H3,(H,31,34)/t17-,19-
• InChIKey: PNURZFDQUBSPPD-UAPYVXQJSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164262127
• PubChem CID: 4595296

理论计算性质

• Acid pKa: 14.6498375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6972046
• LogD (pH = 7.4): 5.6972046
• Log P: 5.6972046
• 摩尔折射率: 151.6347 cm^3
• 极化性: 55.592094 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