3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 212906
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCc1ccncc1
• InChI: InChI=1S/C20H20N2O4/c1-13-16-4-3-15(25-2)11-18(16)26-20(24)17(13)5-6-19(23)22-12-14-7-9-21-10-8-14/h3-4,7-11H,5-6,12H2,1-2H3,(H,22,23)
• InChIKey: ICRYXCVLXYINBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164268816
• PubChem CID: 4966168

理论计算性质

• Acid pKa: 14.801982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7033757
• LogD (pH = 7.4): 1.8114421
• Log P: 1.8130631
• 摩尔折射率: 96.6929 cm^3
• 极化性: 37.3294 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