2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 205483
• 分子式: C31H29NO6
• 平均质量: 511.56506
• 单一同位素质量: 511.19948765
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc3ccccc3)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C31H29NO6/c33-29(24-13-11-21(12-14-24)19-32-31(35)36-20-22-7-3-1-4-8-22)37-26-16-15-25-17-27(23-9-5-2-6-10-23)30(34)38-28(25)18-26/h1-10,15-18,21,24H,11-14,19-20H2,(H,32,35)/t21-,24-
• InChIKey: QLLYHUJKRPXZKZ-SAIGFBBZSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 2-oxo-3-phenylchromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164261393
• PubChem CID: 3621726

理论计算性质

• Acid pKa: 15.084305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.156234
• LogD (pH = 7.4): 6.156234
• Log P: 6.156234
• 摩尔折射率: 142.0731 cm^3
• 极化性: 55.277557 Å^3
• 极化表面积: 90.93 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