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

• ChemBase编号: 196047
• 分子式: C33H32N2O7
• 平均质量: 568.61638
• 单一同位素质量: 568.22095137
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H32N2O7/c1-19-28(15-14-24-25(17-29(36)41-30(19)24)20-10-12-22(39-5)13-11-20)40-31(37)27(35-32(38)42-33(2,3)4)16-21-18-34-26-9-7-6-8-23(21)26/h6-15,17-18,27,34H,16H2,1-5H3,(H,35,38)/t27-/m0/s1
• InChIKey: QTHTZERBUDCFLG-MHZLTWQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251957
• PubChem CID: 1799941

理论计算性质

• Acid pKa: 13.036911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.071389
• LogD (pH = 7.4): 6.0713887
• Log P: 6.0713897
• 摩尔折射率: 166.1702 cm^3
• 极化性: 61.73487 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

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