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

• ChemBase编号: 224273
• 分子式: C15H21NO7
• 平均质量: 327.32974
• 单一同位素质量: 327.13180202
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C15H21NO7/c1-8(18)16-12-14(20)13(19)11(7-17)23-15(12)22-10-5-3-9(21-2)4-6-10/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: NGFZIIDJPOHHOD-KJWHEZOQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280183
• PubChem CID: 11908814

理论计算性质

• Acid pKa: 12.098834
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.0440943
• LogD (pH = 7.4): -1.044102
• Log P: -1.0440941
• 摩尔折射率: 77.7478 cm^3
• 极化性: 31.433805 Å^3
• 极化表面积: 117.48 Å^2
• 可自由旋转的化学键: 5
• 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