6-ethyl-7-hydroxy-3-(1H-imidazol-4-yl)-4H-chromen-4-one hydrochloride

• ChemBase编号: 183245
• 分子式: C14H13ClN2O3
• 平均质量: 292.71762
• 单一同位素质量: 292.06146997
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1nc[nH]c1.Cl
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1c[nH]cn1.Cl
• InChI: InChI=1S/C14H12N2O3.ClH/c1-2-8-3-9-13(4-12(8)17)19-6-10(14(9)18)11-5-15-7-16-11;/h3-7,17H,2H2,1H3,(H,15,16);1H
• InChIKey: WLCMAVHWWRWRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-3-(1H-imidazol-4-yl)-4H-chromen-4-one hydrochloride
• IUPAC传统名: 6-ethyl-7-hydroxy-3-(1H-imidazol-4-yl)chromen-4-one hydrochloride

登记号

• PubChem SID: 164239155
• PubChem CID: 52993297

理论计算性质

• Acid pKa: 6.706314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2271013
• LogD (pH = 7.4): 1.4992682
• Log P: 2.2593734
• 摩尔折射率: 69.9461 cm^3
• 极化性: 26.312784 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds