5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 226300
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C20H23NO6/c1-24-15-5-3-14(4-6-15)20(7-9-26-10-8-20)13-21-19(23)17-11-16(22)18(25-2)12-27-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: WFDUMCOHOCAZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-oxopyran-2-carboxamide

登记号

• PubChem SID: 164282210
• PubChem CID: 71692252

理论计算性质

• Acid pKa: 14.606879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2774614
• LogD (pH = 7.4): 1.277463
• Log P: 1.277463
• 摩尔折射率: 100.9281 cm^3
• 极化性: 38.245693 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 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