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

• ChemBase编号: 220322
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O4/c1-10-13-3-2-12(21)6-15(13)24-17(23)14(10)7-16(22)19-5-4-11-8-18-9-20-11/h2-3,6,8-9,21H,4-5,7H2,1H3,(H,18,20)(H,19,22)
• InChIKey: VGZFIJMKXBQGLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276232
• PubChem CID: 17572145

理论计算性质

• Acid pKa: 7.7923975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15114091
• LogD (pH = 7.4): 0.43418515
• Log P: 0.4536226
• 摩尔折射率: 86.8985 cm^3
• 极化性: 33.164623 Å^3
• 极化表面积: 104.31 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