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

• ChemBase编号: 184935
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-15-11-23(29)33-22-13-17(9-10-18(15)22)32-24(30)21(28-25(31)34-26(2,3)4)12-16-14-27-20-8-6-5-7-19(16)20/h5-11,13-14,21,27H,12H2,1-4H3,(H,28,31)
• InChIKey: BLYQHRIXXRXQAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240845
• PubChem CID: 4435537

理论计算性质

• Acid pKa: 13.102544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5818353
• LogD (pH = 7.4): 4.581835
• Log P: 4.5818353
• 摩尔折射率: 125.3951 cm^3
• 极化性: 49.7095 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-isomers
• 分类: Rare Derivatives of Natural Compounds