ethyl 2-[2-(benzoylsulfanyl)(3,3,3-2H3)propanamido]acetate

• ChemBase编号: 160964
• 分子式: C14H17NO4S
• 平均质量: 295.35408
• 单一同位素质量: 295.08782903
• SMILES: C(C(=O)NCC(=O)OCC)(SC(=O)c1ccccc1)C
• Canonical SMILES: CCOC(=O)CNC(=O)C(SC(=O)c1ccccc1)C
• InChI: InChI=1S/C14H17NO4S/c1-3-19-12(16)9-15-13(17)10(2)20-14(18)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,17)
• InChIKey: ZBVZLHQTQDZZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(benzoylsulfanyl)(3,3,3-^2H₃)propanamido]acetate
• IUPAC传统名: ethyl 2-[2-(benzoylsulfanyl)(3,3,3-^2H₃)propanamido]acetate
• 别名: N-[2-(Benzoylthio)-1-oxopropyl]glycine-d3 Ethyl Ester; N-(2-Benzoylmercaptopropionyl)glycine-d3 Ethyl Ester

登记号

• PubChem SID: 162255099
• PubChem CID: 45038210

理论计算性质

• Acid pKa: 12.134915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8641846
• LogD (pH = 7.4): 1.8641776
• Log P: 1.8641847
• 摩尔折射率: 77.4263 cm^3
• 极化性: 30.219603 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol,
• 外观: Light-Yellow Oil