3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 226824
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H24N2O4/c1-14-17-7-9-19(27-3)15(2)21(17)28-22(26)18(14)8-10-20(25)24-13-11-16-6-4-5-12-23-16/h4-7,9,12H,8,10-11,13H2,1-3H3,(H,24,25)
• InChIKey: BAIVGMKCQPXFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

登记号

• PubChem SID: 164282734
• PubChem CID: 71753974

理论计算性质

• Acid pKa: 15.144789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6009715
• LogD (pH = 7.4): 2.6443844
• Log P: 2.6449692
• 摩尔折射率: 105.9113 cm^3
• 极化性: 40.936142 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7
• 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