N-(3-hydroxy-2-methoxypropyl)hexadecanamide

• ChemBase编号: 170745
• 分子式: C20H41NO3
• 平均质量: 343.54444
• 单一同位素质量: 343.30864418
• SMILES: OCC(CNC(=O)CCCCCCCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(CO)OC
• InChI: InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-17-19(18-22)24-2/h19,22H,3-18H2,1-2H3,(H,21,23)
• InChIKey: BYJBRCRLFRIREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2-methoxypropyl)hexadecanamide
• IUPAC传统名: N-(3-hydroxy-2-methoxypropyl)hexadecanamide
• 别名: N-(3-Hydroxy-2-methoxypropyl)-hexadecanamide; (±)-N-(3-Hydroxy-2-methoxypropyl)-hexadecanamide

登记号

• CAS号: 112988-96-2
• PubChem SID: 164226655
• PubChem CID: 14017640

理论计算性质

• Acid pKa: 14.617066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9960046
• LogD (pH = 7.4): 4.9960055
• Log P: 4.996006
• 摩尔折射率: 100.8085 cm^3
• 极化性: 40.084385 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - H946210

Used in the preparation of bioactive phospholipid analogs.