N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide

• ChemBase编号: 161376
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OCc1ccccc1)NC(=O)C)OC)O
• Canonical SMILES: CO[C@@H]1[C@H](NC(=O)C)[C@@H](OCc2ccccc2)O[C@H]([C@H]1O)CO
• InChI: InChI=1S/C16H23NO6/c1-10(19)17-13-15(21-2)14(20)12(8-18)23-16(13)22-9-11-6-4-3-5-7-11/h3-7,12-16,18,20H,8-9H2,1-2H3,(H,17,19)/t12-,13-,14-,15-,16+/m1/s1
• InChIKey: CQYQHQHAWKRHIV-QCODTGAPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
• 别名: Phenylmethyl 2-(Acetylamino)-2-deoxy-3-O-methyl-α-D-glucopyranoside; Benzyl 2-Acetamido-3-O-methyl-α-D-glucopyranoside

登记号

• CAS号: 93215-41-9
• PubChem SID: 162255511
• PubChem CID: 53735634

理论计算性质

• Acid pKa: 12.441984
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.20984855
• LogD (pH = 7.4): -0.20985189
• Log P: -0.20984828
• 摩尔折射率: 81.1397 cm^3
• 极化性: 32.614956 Å^3
• 极化表面积: 97.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Yellow Solid
• 熔点: 165-167°C