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

• ChemBase编号: 213611
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCc1ccncc1
• InChI: InChI=1S/C19H18N2O4/c1-12-15-4-3-14(24-2)9-17(15)25-19(23)16(12)10-18(22)21-11-13-5-7-20-8-6-13/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: IIKRKXPJSPXTFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269521
• PubChem CID: 4868588

理论计算性质

• Acid pKa: 14.441786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2588073
• LogD (pH = 7.4): 1.3668734
• Log P: 1.3684945
• 摩尔折射率: 92.0919 cm^3
• 极化性: 35.491096 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 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