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

• ChemBase编号: 226838
• 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)NCCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCc1ccncc1
• InChI: InChI=1S/C22H24N2O4/c1-14-17-4-6-19(27-3)15(2)21(17)28-22(26)18(14)5-7-20(25)24-13-10-16-8-11-23-12-9-16/h4,6,8-9,11-12H,5,7,10,13H2,1-3H3,(H,24,25)
• InChIKey: NMFFBNYZQYQPBJ-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-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164282748
• PubChem CID: 71753987

理论计算性质

• Acid pKa: 15.142614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.49885
• LogD (pH = 7.4): 2.6134095
• Log P: 2.6151457
• 摩尔折射率: 106.4891 cm^3
• 极化性: 40.93549 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