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

• ChemBase编号: 219552
• 分子式: C21H21Cl2NO6
• 平均质量: 454.30054
• 单一同位素质量: 453.07459276
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1c(cc(cc1)Cl)Cl)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H21Cl2NO6/c1-11(25)24-17-18(26)19-16(10-27-20(30-19)12-5-3-2-4-6-12)29-21(17)28-15-8-7-13(22)9-14(15)23/h2-9,16-21,26H,10H2,1H3,(H,24,25)/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: KARAYELYATWDMS-UPGRXVQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275462
• PubChem CID: 16409452

理论计算性质

• Acid pKa: 11.135296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4867446
• LogD (pH = 7.4): 3.486675
• Log P: 3.4867458
• 摩尔折射率: 107.7778 cm^3
• 极化性: 43.505527 Å^3
• 极化表面积: 86.25 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