ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-tetradecanamidopropanoate

• ChemBase编号: 181106
• 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)Cc1ccccc1)c1ccccc1)(C(=O)OCC)NC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)OC(=O)Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-29(35)34-31(33(37)38-4-2)32(28-23-18-15-19-24-28)39-30(36)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: PHGUZJJNHHGPDZ-ZWXJPIIXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-tetradecanamidopropanoate
• IUPAC传统名: ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-tetradecanamidopropanoate

登记号

• PubChem SID: 164237016
• PubChem CID: 16395131

理论计算性质

• Acid pKa: 12.213633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.346424
• LogD (pH = 7.4): 8.346418
• Log P: 8.346424
• 摩尔折射率: 154.3966 cm^3
• 极化性: 61.33089 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