N-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-2-(prop-2-en-1-yloxy)oxan-3-yl]acetamide

• ChemBase编号: 159669
• 分子式: C18H25NO6
• 平均质量: 351.3942
• 单一同位素质量: 351.16818753
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1CO)O)OCc1ccccc1)NC(=O)C)OCC=C
• Canonical SMILES: C=CCO[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)OCc1ccccc1)O
• InChI: InChI=1S/C18H25NO6/c1-3-9-23-18-15(19-12(2)21)17(16(22)14(10-20)25-18)24-11-13-7-5-4-6-8-13/h3-8,14-18,20,22H,1,9-11H2,2H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: RRZBCUVUJQCHIM-DUQPFJRNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-2-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-2-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
• 别名: 2-Propenyl 2-(Acetylamino)-2-deoxy-3-O-(phenylmethyl)-β-D-glucopyranoside; 2-Propenyl 2-(Acetylamino)-2-deoxy-3-O-benzyl-β-D-glucopyranoside; Allyl 2-(Acetylamino)-2-deoxy-3-O-benzyl-β-D-glucopyranoside

登记号

• CAS号: 65730-00-9
• PubChem SID: 162253804
• PubChem CID: 14752166

理论计算性质

• Acid pKa: 12.493381
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5214013
• LogD (pH = 7.4): 0.5213983
• Log P: 0.5214015
• 摩尔折射率: 90.3024 cm^3
• 极化性: 36.02869 Å^3
• 极化表面积: 97.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid