2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 226866
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCc1ccncc1)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCc1ccncc1
• InChI: InChI=1S/C20H20N2O4/c1-13-14(2)20(24)26-18-11-16(3-4-17(13)18)25-12-19(23)22-10-7-15-5-8-21-9-6-15/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,22,23)
• InChIKey: MXOXYNAQHRZHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164282776
• PubChem CID: 71754014

理论计算性质

• Acid pKa: 14.486814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8945171
• LogD (pH = 7.4): 2.0090759
• Log P: 2.010812
• 摩尔折射率: 96.6651 cm^3
• 极化性: 37.330822 Å^3
• 极化表面积: 77.52 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