2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 219450
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCc1nc[nH]c1)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N3O4/c1-11-12(2)18(23)25-16-7-14(3-4-15(11)16)24-9-17(22)20-6-5-13-8-19-10-21-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: LNIAGGFSOWAEEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275360
• PubChem CID: 16409355

理论计算性质

• Acid pKa: 13.084875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.350738
• LogD (pH = 7.4): 1.087811
• Log P: 1.139838
• 摩尔折射率: 91.199 cm^3
• 极化性: 35.06789 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