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

• ChemBase编号: 205194
• 分子式: C32H31NO7
• 平均质量: 541.59104
• 单一同位素质量: 541.21005234
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OCc3ccccc3)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H31NO7/c1-37-25-13-11-23(12-14-25)28-18-30(34)40-29-17-26(15-16-27(28)29)39-31(35)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: LTPQXYJRJSLYTL-SAIGFBBZSA-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-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 4-(4-methoxyphenyl)-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164261104
• PubChem CID: 4220854

理论计算性质

• Acid pKa: 15.074824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7636733
• LogD (pH = 7.4): 5.7636733
• Log P: 5.7636733
• 摩尔折射率: 157.6369 cm^3
• 极化性: 57.72764 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