tetradecyl (2R,3S)-3-hydroxy-3-phenyl-2-(2-phenylacetamido)propanoate

• ChemBase编号: 184238
• 分子式: C31H45NO4
• 平均质量: 495.6933
• 单一同位素质量: 495.33485893
• SMILES: [C@H](NC(=O)Cc1ccccc1)(C(=O)OCCCCCCCCCCCCCC)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](c1ccccc1)O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C31H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-36-31(35)29(30(34)27-22-17-14-18-23-27)32-28(33)25-26-20-15-13-16-21-26/h13-18,20-23,29-30,34H,2-12,19,24-25H2,1H3,(H,32,33)/t29-,30+/m1/s1
• InChIKey: HRIMUOJUPCUAIQ-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: tetradecyl (2R,3S)-3-hydroxy-3-phenyl-2-(2-phenylacetamido)propanoate
• IUPAC传统名: tetradecyl (2R,3S)-3-hydroxy-3-phenyl-2-(2-phenylacetamido)propanoate

登记号

• PubChem SID: 164240148
• PubChem CID: 16395923

理论计算性质

• Acid pKa: 12.152912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.727285
• LogD (pH = 7.4): 7.727278
• Log P: 7.727285
• 摩尔折射率: 145.1422 cm^3
• 极化性: 57.511116 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds