ethyl (2R,4R)-2-tert-butyl-4-(1H-indol-3-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 163413
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C([C@H]1N([C@H](OC1=O)C(C)(C)C)C(=O)OCC)c1c2c([nH]c1)cccc2
• Canonical SMILES: CCOC(=O)N1[C@H](Cc2c[nH]c3c2cccc3)C(=O)O[C@@H]1C(C)(C)C
• InChI: InChI=1S/C19H24N2O4/c1-5-24-18(23)21-15(16(22)25-17(21)19(2,3)4)10-12-11-20-14-9-7-6-8-13(12)14/h6-9,11,15,17,20H,5,10H2,1-4H3/t15-,17-/m1/s1
• InChIKey: OVWPQOZZANXDAA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,4R)-2-tert-butyl-4-(1H-indol-3-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: ethyl (2R,4R)-2-tert-butyl-4-(1H-indol-3-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
• 别名: (2S,4S)-2-(1,1-Dimethylethyl)-4-(1H-indol-3-ylmethyl)-5-oxo-3-oxazolidinecarboxy-lic Acid Ethyl Ester; (2S,4S)-2-(tert-Butyl)-3-(ethoxycarbonyl)-4-(indol-3-yl-methyl]-1,3-oxazolidin-5-one

登记号

• PubChem SID: 162257548
• PubChem CID: 10315471

理论计算性质

• Acid pKa: 16.145292
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.11755
• LogD (pH = 7.4): 4.11755
• Log P: 4.11755
• 摩尔折射率: 92.5955 cm^3
• 极化性: 37.7198 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Gum