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

• ChemBase编号: 196415
• 分子式: C32H30N2O6
• 平均质量: 538.5904
• 单一同位素质量: 538.21038669
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N2O6/c1-19-27(15-14-23-24(17-28(35)39-29(19)23)20-10-6-5-7-11-20)38-30(36)26(34-31(37)40-32(2,3)4)16-21-18-33-25-13-9-8-12-22(21)25/h5-15,17-18,26,33H,16H2,1-4H3,(H,34,37)/t26-/m0/s1
• InChIKey: WIRWAEQGILDWEB-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164252325
• PubChem CID: 1800816

理论计算性质

• Acid pKa: 13.043033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2290606
• LogD (pH = 7.4): 6.2290597
• Log P: 6.2290606
• 摩尔折射率: 159.707 cm^3
• 极化性: 59.218994 Å^3
• 极化表面积: 106.72 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-isomer
• 分类: Derivatives & analogs of Natural Compounds