N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide

• ChemBase编号: 189121
• 分子式: C16H31NO6
• 平均质量: 333.42044
• 单一同位素质量: 333.21513772
• SMILES: C1(C([C@@H](C(O[C@H]1OCCCCCCCC)CO)O)O)NC(=O)C
• Canonical SMILES: CCCCCCCCO[C@@H]1OC(CO)[C@H](C(C1NC(=O)C)O)O
• InChI: InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12?,13?,14-,15?,16-/m1/s1
• InChIKey: JXLKQDFJNOXCNT-AQAAYDJNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]acetamide

登记号

• PubChem SID: 164245031
• PubChem CID: 16397255

理论计算性质

• Acid pKa: 12.434326
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5247255
• LogD (pH = 7.4): 0.52472204
• Log P: 0.5247258
• 摩尔折射率: 84.0535 cm^3
• 极化性: 34.01051 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds