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

• ChemBase编号: 219447
• 分子式: C21H22ClNO6
• 平均质量: 419.85548
• 单一同位素质量: 419.11356511
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1c(Cl)cccc1)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)Oc1ccccc1Cl
• InChI: InChI=1S/C21H22ClNO6/c1-12(24)23-17-18(25)19-16(11-26-20(29-19)13-7-3-2-4-8-13)28-21(17)27-15-10-6-5-9-14(15)22/h2-10,16-21,25H,11H2,1H3,(H,23,24)/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: MJADHBWXMYTWOV-UPGRXVQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275357
• PubChem CID: 16409352

理论计算性质

• Acid pKa: 11.719229
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8827007
• LogD (pH = 7.4): 2.8826826
• Log P: 2.8827012
• 摩尔折射率: 102.973 cm^3
• 极化性: 41.579872 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