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

• ChemBase编号: 220251
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N3O4/c1-11-14-4-3-13(24-2)7-16(14)25-18(23)15(11)8-17(22)20-6-5-12-9-19-10-21-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QDYDHXVOYAIMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164276161
• PubChem CID: 17572074

理论计算性质

• Acid pKa: 13.088609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0029185256
• LogD (pH = 7.4): 0.73415464
• Log P: 0.7861815
• 摩尔折射率: 91.3808 cm^3
• 极化性: 35.06833 Å^3
• 极化表面积: 93.31 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