2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 218122
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C25H27NO6/c1-16-20-8-5-18(27)13-22(20)32-24(29)21(16)14-23(28)26-15-25(9-11-31-12-10-25)17-3-6-19(30-2)7-4-17/h3-8,13,27H,9-12,14-15H2,1-2H3,(H,26,28)
• InChIKey: UJQZSGOAIPEGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164274032
• PubChem CID: 16408100

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4893918
• LogD (pH = 7.4): 2.3376448
• Log P: 2.4917202
• 摩尔折射率: 119.4037 cm^3
• 极化性: 46.172684 Å^3
• 极化表面积: 94.09 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