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

• ChemBase编号: 218279
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O4/c1-11-6-17(22)24-15-7-13(2-3-14(11)15)23-9-16(21)19-5-4-12-8-18-10-20-12/h2-3,6-8,10H,4-5,9H2,1H3,(H,18,20)(H,19,21)
• InChIKey: ZCRAEDBOWHDFGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274189
• PubChem CID: 16408252

理论计算性质

• Acid pKa: 13.087238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.044812504
• LogD (pH = 7.4): 0.69226056
• Log P: 0.74428743
• 摩尔折射率: 86.8419 cm^3
• 极化性: 33.233917 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: Rare Derivatives of Natural Compounds