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

• ChemBase编号: 219941
• 分子式: C19H20ClNO7
• 平均质量: 409.8176
• 单一同位素质量: 409.09282967
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(c3occc3)OC2)[C@@H]1O)Oc1ccc(Cl)cc1)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)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO7/c1-10(22)21-15-16(23)17-14(9-25-18(28-17)13-3-2-8-24-13)27-19(15)26-12-6-4-11(20)5-7-12/h2-8,14-19,23H,9H2,1H3,(H,21,22)/t14-,15-,16-,17-,18?,19-/m1/s1
• InChIKey: BFFNHRCFURHDBR-HIQCEYAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275851
• PubChem CID: 17571809

理论计算性质

• Acid pKa: 11.320785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.942947
• LogD (pH = 7.4): 1.9429015
• Log P: 1.9429477
• 摩尔折射率: 95.3639 cm^3
• 极化性: 38.52745 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