7-hydroxy-3-(4-phenyl-4H-1,2,4-triazol-3-yl)-4H-chromen-4-one

• ChemBase编号: 208164
• 分子式: C17H11N3O3
• 平均质量: 305.28754
• 单一同位素质量: 305.08004123
• SMILES: c1(c2n(cnn2)c2ccccc2)c(=O)c2c(oc1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1nncn1c1ccccc1
• InChI: InChI=1S/C17H11N3O3/c21-12-6-7-13-15(8-12)23-9-14(16(13)22)17-19-18-10-20(17)11-4-2-1-3-5-11/h1-10,21H
• InChIKey: CEKWPUCPGQSQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-phenyl-4H-1,2,4-triazol-3-yl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-4-one

登记号

• PubChem SID: 164264074
• PubChem CID: 5413091

理论计算性质

• Acid pKa: 6.425345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7312561
• LogD (pH = 7.4): 0.7720532
• Log P: 1.7799
• 摩尔折射率: 95.3629 cm^3
• 极化性: 32.084297 Å^3
• 极化表面积: 77.24 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

• 分类: Rare Derivatives of Natural Compounds