N-[8-hydroxy-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 181179
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: C1(C(C2C(OC1OCc1cc3c(cc1)cccc3)COC(O2)(C)C)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1C(OCc2ccc3c(c2)cccc3)OC2C(C1O)OC(OC2)(C)C
• InChI: InChI=1S/C22H27NO6/c1-13(24)23-18-19(25)20-17(12-27-22(2,3)29-20)28-21(18)26-11-14-8-9-15-6-4-5-7-16(15)10-14/h4-10,17-21,25H,11-12H2,1-3H3,(H,23,24)
• InChIKey: YNCSHLXKHJPHEP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237089
• PubChem CID: 45490390

理论计算性质

• Acid pKa: 12.575172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8389263
• LogD (pH = 7.4): 1.8389239
• Log P: 1.8389266
• 摩尔折射率: 105.0457 cm^3
• 极化性: 43.06713 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: Rare Derivatives of Natural Compounds