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

• ChemBase编号: 197914
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Oc1cc2oc(=O)ccc2cc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-25(2,3)33-24(30)27-20(12-16-14-26-19-7-5-4-6-18(16)19)23(29)31-17-10-8-15-9-11-22(28)32-21(15)13-17/h4-11,13-14,20,26H,12H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: ZCMRZDBQYZHFQN-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253824
• PubChem CID: 1801908

理论计算性质

• Acid pKa: 13.0638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2824407
• LogD (pH = 7.4): 4.2824397
• Log P: 4.2824407
• 摩尔折射率: 121.1131 cm^3
• 极化性: 47.870304 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

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