N-[(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-8-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 173204
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: [C@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1COC(O2)c1ccccc1)OC)NC(=O)C)OCC=C
• Canonical SMILES: C=CCO[C@H]1[C@@H]2OC(OC[C@H]2O[C@H]([C@H]1NC(=O)C)OC)c1ccccc1
• InChI: InChI=1S/C19H25NO6/c1-4-10-23-17-15(20-12(2)21)19(22-3)25-14-11-24-18(26-16(14)17)13-8-6-5-7-9-13/h4-9,14-19H,1,10-11H2,2-3H3,(H,20,21)/t14-,15-,16-,17-,18?,19-/m1/s1
• InChIKey: YHGQSPVMUYCILV-HIQCEYAYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-8-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-8-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• 别名: Methyl 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-3-O-2-propen-1-yl-β-D-glucopryanoside; Methyl 2-(Acetylamino)-2-deoxy-4,6-O-benzyldene-3-O-2-propen-1-yl-β-D-glucopryanoside

登记号

• PubChem SID: 164229114
• PubChem CID: 13991477

理论计算性质

• Acid pKa: 12.554045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9620074
• LogD (pH = 7.4): 1.962005
• Log P: 1.9620076
• 摩尔折射率: 92.5734 cm^3
• 极化性: 37.280426 Å^3
• 极化表面积: 75.25 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

• 外观: White Solid

安全信息

• 保存条件: Room Temp