N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide

• ChemBase编号: 226337
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c(=O)cc(oc1)C)OCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)COc1coc(cc1=O)C
• InChI: InChI=1S/C21H25NO6/c1-15-11-18(23)19(12-27-15)28-13-20(24)22-14-21(7-9-26-10-8-21)16-3-5-17(25-2)6-4-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: KNCXXHLUNWPFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[(6-methyl-4-oxopyran-3-yl)oxy]acetamide

登记号

• PubChem SID: 164282247
• PubChem CID: 71692282

理论计算性质

• Acid pKa: 14.973368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3298925
• LogD (pH = 7.4): 1.3298925
• Log P: 1.3298925
• 摩尔折射率: 105.5265 cm^3
• 极化性: 40.079807 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 7
• 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