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

• ChemBase编号: 205597
• 分子式: C32H31NO7
• 平均质量: 541.59104
• 单一同位素质量: 541.21005234
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc3ccccc3)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H31NO7/c1-37-26-14-11-23(12-15-26)28-17-25-13-16-27(18-29(25)40-31(28)35)39-30(34)24-9-7-21(8-10-24)19-33-32(36)38-20-22-5-3-2-4-6-22/h2-6,11-18,21,24H,7-10,19-20H2,1H3,(H,33,36)/t21-,24-
• InChIKey: WHEVIWIOGHWXLH-SAIGFBBZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261507
• PubChem CID: 3704126

理论计算性质

• Acid pKa: 15.084313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.998563
• LogD (pH = 7.4): 5.998563
• Log P: 5.998563
• 摩尔折射率: 148.5363 cm^3
• 极化性: 57.800453 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 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