4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 204537
• 分子式: C33H33NO7
• 平均质量: 555.61762
• 单一同位素质量: 555.2257024
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33NO7/c1-21-29(17-16-27-28(18-30(35)41-31(21)27)24-12-14-26(38-2)15-13-24)40-32(36)25-10-8-22(9-11-25)19-34-33(37)39-20-23-6-4-3-5-7-23/h3-7,12-18,22,25H,8-11,19-20H2,1-2H3,(H,34,37)/t22-,25-
• InChIKey: QSALOYXBNSGBQK-RZFKFIIISA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260447
• PubChem CID: 3706497

理论计算性质

• Acid pKa: 15.036154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.277095
• LogD (pH = 7.4): 6.277095
• Log P: 6.277095
• 摩尔折射率: 162.6781 cm^3
• 极化性: 59.492947 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