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

• ChemBase编号: 200082
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C27H29NO6/c1-17-14-24(29)34-25-18(2)23(13-12-22(17)25)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31)/t19-,21?
• InChIKey: UTWWJRALOAMHEY-JZEGNIGUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255992
• PubChem CID: 5238158

理论计算性质

• Acid pKa: 15.045483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.300962
• LogD (pH = 7.4): 5.300962
• Log P: 5.300962
• 摩尔折射率: 126.9442 cm^3
• 极化性: 49.23817 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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