2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 217831
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O5/c1-9-12(6-15(23)19-3-2-10-7-18-8-20-10)17(24)25-14-5-11(21)4-13(22)16(9)14/h4-5,7-8,21-22H,2-3,6H2,1H3,(H,18,20)(H,19,23)
• InChIKey: RBSQWHPPWYHLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164273741
• PubChem CID: 16407823

理论计算性质

• Acid pKa: 7.4535565
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.4577933
• LogD (pH = 7.4): -0.023447035
• Log P: 0.07128403
• 摩尔折射率: 88.8794 cm^3
• 极化性: 33.810406 Å^3
• 极化表面积: 124.54 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