5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 180954
• 分子式: C36H33NO8
• 平均质量: 607.64912
• 单一同位素质量: 607.22061702
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C36H33NO8/c1-36(2,3)45-35(41)37-28(18-23-14-16-26(17-15-23)42-22-24-10-6-4-7-11-24)34(40)43-27-19-29(38)33-30(39)21-31(44-32(33)20-27)25-12-8-5-9-13-25/h4-17,19-21,28,38H,18,22H2,1-3H3,(H,37,41)
• InChIKey: FHPYTWOHARJNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164236864
• PubChem CID: 5874294

理论计算性质

• Acid pKa: 8.118974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.2799063
• LogD (pH = 7.4): 7.2057133
• Log P: 7.2809405
• 摩尔折射率: 168.5059 cm^3
• 极化性: 64.95502 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds