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

• ChemBase编号: 207011
• 分子式: C29H33NO7
• 平均质量: 507.57482
• 单一同位素质量: 507.2257024
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33NO7/c1-29(2,3)37-28(33)30-17-18-5-7-20(8-6-18)27(32)35-22-13-14-23-24(16-26(31)36-25(23)15-22)19-9-11-21(34-4)12-10-19/h9-16,18,20H,5-8,17H2,1-4H3,(H,30,33)/t18-,20-
• InChIKey: FOOJWBTVMAUHCU-KESTWPANSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262921
• PubChem CID: 3743373

理论计算性质

• Acid pKa: 15.117236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.09316
• LogD (pH = 7.4): 5.0931597
• Log P: 5.09316
• 摩尔折射率: 146.8299 cm^3
• 极化性: 53.674435 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