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

• ChemBase编号: 204636
• 分子式: C33H33NO8
• 平均质量: 571.61702
• 单一同位素质量: 571.22061702
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33NO8/c1-38-28-15-13-24(17-30(28)39-2)27-16-25-12-14-26(18-29(25)42-32(27)36)41-31(35)23-10-8-21(9-11-23)19-34-33(37)40-20-22-6-4-3-5-7-22/h3-7,12-18,21,23H,8-11,19-20H2,1-2H3,(H,34,37)/t21-,23-
• InChIKey: QRTRSMMPGWUSBS-AFARHQOCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260546
• PubChem CID: 3844792

理论计算性质

• Acid pKa: 15.084291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.8408914
• LogD (pH = 7.4): 5.8408914
• Log P: 5.8408914
• 摩尔折射率: 154.9995 cm^3
• 极化性: 60.33025 Å^3
• 极化表面积: 109.39 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