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

• ChemBase编号: 180789
• 分子式: C31H28N2O7
• 平均质量: 540.56322
• 单一同位素质量: 540.18965125
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N2O7/c1-31(2,3)40-30(36)33-25(15-19-17-32-24-12-8-7-11-22(19)24)29(35)39-21-13-14-23-26(16-21)37-18-27(28(23)34)38-20-9-5-4-6-10-20/h4-14,16-18,25,32H,15H2,1-3H3,(H,33,36)/t25-/m0/s1
• InChIKey: QOWNMHGJWCTBBS-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236699
• PubChem CID: 1640428

理论计算性质

• Acid pKa: 12.891526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.7255898
• LogD (pH = 7.4): 5.725589
• Log P: 5.7255898
• 摩尔折射率: 147.0799 cm^3
• 极化性: 58.044952 Å^3
• 极化表面积: 115.95 Å^2
• 可自由旋转的化学键: 10
• 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