N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 219308
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccco1)Oc1ccccc1
• InChI: InChI=1S/C19H21NO7/c1-11(21)20-15-16(22)17-14(10-24-18(27-17)13-8-5-9-23-13)26-19(15)25-12-6-3-2-4-7-12/h2-9,14-19,22H,10H2,1H3,(H,20,21)/t14-,15-,16-,17-,18?,19-/m1/s1
• InChIKey: CXQKCMGAIZFUAQ-HIQCEYAYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aS)-2-(furan-2-yl)-8-hydroxy-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164275218
• PubChem CID: 16409218

理论计算性质

• Acid pKa: 11.928178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3389027
• LogD (pH = 7.4): 1.3388916
• Log P: 1.3389031
• 摩尔折射率: 90.5591 cm^3
• 极化性: 36.595566 Å^3
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 4
• 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