4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 195670
• 分子式: C31H28N2O6
• 平均质量: 524.56382
• 单一同位素质量: 524.19473663
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H28N2O6/c1-3-21-16-28(34)39-29-19(2)27(14-13-24(21)29)38-30(35)26(15-22-17-32-25-12-8-7-11-23(22)25)33-31(36)37-18-20-9-5-4-6-10-20/h4-14,16-17,26,32H,3,15,18H2,1-2H3,(H,33,36)/t26-/m0/s1
• InChIKey: OSXFVPIJVWDXGO-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164251580
• PubChem CID: 1799127

理论计算性质

• Acid pKa: 13.075378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.210339
• LogD (pH = 7.4): 6.210338
• Log P: 6.210339
• 摩尔折射率: 145.8443 cm^3
• 极化性: 57.38141 Å^3
• 极化表面积: 106.72 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds