N-{8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide

• ChemBase编号: 184998
• 分子式: C18H24N2O8
• 平均质量: 396.39176
• 单一同位素质量: 396.15326574
• SMILES: C1(C(C2C(OC1OCc1ccc([N+](=O)[O-])cc1)COC(O2)(C)C)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1C(OCc2ccc(cc2)[N+](=O)[O-])OC2C(C1O)OC(OC2)(C)C
• InChI: InChI=1S/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)
• InChIKey: OOFFXOCMFXFNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide
• IUPAC传统名: N-{8-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)methoxy]-hexahydropyrano[3,2-d][1,3]dioxin-7-yl}acetamide

登记号

• PubChem SID: 164240908
• PubChem CID: 3732428

理论计算性质

• Acid pKa: 11.933609
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.78943366
• LogD (pH = 7.4): 0.7894227
• Log P: 0.789434
• 摩尔折射率: 95.9202 cm^3
• 极化性: 37.62153 Å^3
• 极化表面积: 132.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds