5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 181115
• 分子式: C31H28N2O7
• 平均质量: 540.56322
• 单一同位素质量: 540.18965125
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N2O7/c1-31(2,3)40-30(37)33-23(13-19-17-32-22-12-8-7-11-21(19)22)29(36)38-20-14-24(34)28-25(35)16-26(39-27(28)15-20)18-9-5-4-6-10-18/h4-12,14-17,23,32,34H,13H2,1-3H3,(H,33,37)
• InChIKey: KVIKQFPYTMDMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164237025
• PubChem CID: 5933196

理论计算性质

• Acid pKa: 8.1189785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.8118663
• LogD (pH = 7.4): 5.737674
• Log P: 5.812901
• 摩尔折射率: 148.5166 cm^3
• 极化性: 58.04354 Å^3
• 极化表面积: 126.95 Å^2
• 可自由旋转的化学键: 9
• 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