N-(2,2-dimethyloxan-4-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 225460
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H27NO6/c1-25(2)14-18(11-12-31-25)26-22(27)15-30-19-9-7-16(8-10-19)20-13-17-5-4-6-21(29-3)23(17)32-24(20)28/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,26,27)
• InChIKey: KVWLMVRJIDCWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164281370
• PubChem CID: 56763657

理论计算性质

• Acid pKa: 14.685133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6891594
• LogD (pH = 7.4): 2.6891594
• Log P: 2.6891594
• 摩尔折射率: 119.2631 cm^3
• 极化性: 46.309887 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