8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 203588
• 分子式: C27H31NO7
• 平均质量: 481.53754
• 单一同位素质量: 481.21005234
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7/c1-27(2,3)35-26(31)28-15-16-5-7-17(8-6-16)24(29)33-19-10-12-21-20-11-9-18(32-4)13-22(20)25(30)34-23(21)14-19/h9-14,16-17H,5-8,15H2,1-4H3,(H,28,31)/t16-,17?
• InChIKey: CGVGFUBMQWQPNR-XPIKVJKASA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 8-methoxy-6-oxobenzo[c]chromen-3-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164259498
• PubChem CID: 4366016

理论计算性质

• Acid pKa: 15.116693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.801929
• LogD (pH = 7.4): 4.801929
• Log P: 4.801929
• 摩尔折射率: 128.6677 cm^3
• 极化性: 51.486046 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds