12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide

• ChemBase编号: 110653
• 分子式: C38H76N2O4
• 平均质量: 625.02104
• 单一同位素质量: 624.58050892
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(CCCCCC)O)O
• InChI: InChI=1S/C38H76N2O4/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-37(43)39-33-34-40-38(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h35-36,41-42H,3-34H2,1-2H3,(H,39,43)(H,40,44)
• InChIKey: YLWQQYRYYZPZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide
• IUPAC传统名: 12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide
• 别名: ETHYLENEBIS-12-HYDROXYSTEARAMIDE

登记号

• PubChem SID: 162106427
• PubChem CID: 61058

理论计算性质

• Acid pKa: 15.7675085
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 10.179943
• LogD (pH = 7.4): 10.179945
• Log P: 10.179945
• 摩尔折射率: 187.379 cm^3
• 极化性: 74.38419 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 35
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05215836

MP Biomedicals Rare Chemical collection