benzyl 2-(dibenzylamino)-3-hydroxy(1,2,3-13C3)propanoate

• ChemBase编号: 166925
• 分子式: C24H25NO3
• 平均质量: 378.43816451
• 单一同位素质量: 378.19350818
• SMILES: O[13CH2][13CH](N(Cc1ccccc1)Cc1ccccc1)[13C](=O)OCc1ccccc1
• Canonical SMILES: O[13CH2][13CH](N(Cc1ccccc1)Cc1ccccc1)[13C](=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO3/c26-18-23(24(27)28-19-22-14-8-3-9-15-22)25(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23,26H,16-19H2/i18+1,23+1,24+1
• InChIKey: IZGCKWHDNJEEAX-BCCKRYSMSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(dibenzylamino)-3-hydroxy(1,2,3-^1^3C₃)propanoate
• IUPAC传统名: benzyl 2-(dibenzylamino)-3-hydroxy(1,2,3-^1^3C₃)propanoate
• 别名: N,N-Bis(phenylmethyl)serine Phenylmethyl Ester-13C3; 2-N,N-Dibenzyl Serine Benzyl Ester-13C3

登记号

• PubChem SID: 162261058
• PubChem CID: 45038949

理论计算性质

• Acid pKa: 14.865132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7395763
• LogD (pH = 7.4): 4.4833627
• Log P: 4.5093203
• 摩尔折射率: 110.7172 cm^3
• 极化性: 43.4943 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• 外观: Colourless Oil