2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(3-methylpyridin-2-yl)acetamide

• ChemBase编号: 219813
• 分子式: C24H20N2O5
• 平均质量: 416.426
• 单一同位素质量: 416.13722175
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)Nc2ncccc2C)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)Nc1ncccc1C
• InChI: InChI=1S/C24H20N2O5/c1-15-4-3-11-25-23(15)26-22(27)14-30-18-7-5-16(6-8-18)20-13-17-12-19(29-2)9-10-21(17)31-24(20)28/h3-13H,14H2,1-2H3,(H,25,26,27)
• InChIKey: KKPMYZNBVUCYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(3-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]-N-(3-methylpyridin-2-yl)acetamide

登记号

• PubChem SID: 164275723
• PubChem CID: 17571699

理论计算性质

• Acid pKa: 11.629947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8970022
• LogD (pH = 7.4): 3.938019
• Log P: 3.9385965
• 摩尔折射率: 116.4868 cm^3
• 极化性: 43.898815 Å^3
• 极化表面积: 86.75 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