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

• ChemBase编号: 205180
• 分子式: C29H33NO6
• 平均质量: 491.57542
• 单一同位素质量: 491.23078778
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-2-3-9-23-16-27(31)36-26-17-24(14-15-25(23)26)35-28(32)22-12-10-20(11-13-22)18-30-29(33)34-19-21-7-5-4-6-8-21/h4-8,14-17,20,22H,2-3,9-13,18-19H2,1H3,(H,30,33)/t20-,22-
• InChIKey: BEZGOCXNVYFNMX-AQYVVDRMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261090
• PubChem CID: 3715034

理论计算性质

• Acid pKa: 15.083672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.121247
• LogD (pH = 7.4): 6.121247
• Log P: 6.121247
• 摩尔折射率: 135.706 cm^3
• 极化性: 52.989723 Å^3
• 极化表面积: 90.93 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