(1S,2R)-3-ethoxy-3-oxo-1-phenyl-2-(2-phenylacetamido)propyl tetradecanoate

• ChemBase编号: 191306
• 分子式: C33H47NO5
• 平均质量: 537.72998
• 单一同位素质量: 537.34542361
• SMILES: [C@H]([C@@H](OC(=O)CCCCCCCCCCCCC)c1ccccc1)(NC(=O)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)NC(=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-30(36)39-32(28-23-18-15-19-24-28)31(33(37)38-4-2)34-29(35)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)/t31-,32+/m1/s1
• InChIKey: YSFCPFIEJHIWFT-ZWXJPIIXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-3-ethoxy-3-oxo-1-phenyl-2-(2-phenylacetamido)propyl tetradecanoate
• IUPAC传统名: (1S,2R)-3-ethoxy-3-oxo-1-phenyl-2-(2-phenylacetamido)propyl tetradecanoate

登记号

• PubChem SID: 164247216
• PubChem CID: 16397639

理论计算性质

• Acid pKa: 12.085226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.346424
• LogD (pH = 7.4): 8.3464155
• Log P: 8.346424
• 摩尔折射率: 154.3966 cm^3
• 极化性: 61.331047 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 22
• 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