3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate

• ChemBase编号: 183337
• 分子式: C35H36FNO9
• 平均质量: 633.6600432
• 单一同位素质量: 633.23740996
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H36FNO9/c1-20-29(22-10-12-23(36)13-11-22)30(38)26-17-16-25(19-28(26)42-20)43-31(39)27(37-32(40)45-34(2,3)4)18-21-8-14-24(15-9-21)44-33(41)46-35(5,6)7/h8-17,19,27H,18H2,1-7H3,(H,37,40)/t27-/m1/s1
• InChIKey: MEOUIPAPUJSUGM-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoate
• IUPAC传统名: 3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanoate

登记号

• PubChem SID: 164239247
• PubChem CID: 16395678

理论计算性质

• Acid pKa: 12.579014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 7.363174
• LogD (pH = 7.4): 7.3631716
• Log P: 7.363174
• 摩尔折射率: 166.8153 cm^3
• 极化性: 64.44605 Å^3
• 极化表面积: 126.46 Å^2
• 可自由旋转的化学键: 13
• 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