2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase编号: 225529
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCn1cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C19H20N2O4/c1-13-15-6-5-14(24-2)11-17(15)25-19(23)16(13)12-18(22)20-7-10-21-8-3-4-9-21/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,20,22)
• InChIKey: DWZWBODELYSJTN-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-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(pyrrol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164281439
• PubChem CID: 56763719

理论计算性质

• Acid pKa: 14.697327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9669749
• LogD (pH = 7.4): 1.9669749
• Log P: 1.9669749
• 摩尔折射率: 93.3807 cm^3
• 极化性: 35.941742 Å^3
• 极化表面积: 69.56 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