6-hydroxy-4-(1H-imidazol-1-ylmethyl)-7-phenyl-2H-chromen-2-one

• ChemBase编号: 209221
• 分子式: C19H14N2O3
• 平均质量: 318.32606
• 单一同位素质量: 318.10044232
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)Cn1cncc1
• Canonical SMILES: O=c1cc(Cn2cncc2)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C19H14N2O3/c22-17-9-16-14(11-21-7-6-20-12-21)8-19(23)24-18(16)10-15(17)13-4-2-1-3-5-13/h1-10,12,22H,11H2
• InChIKey: QSDGPOIOZGSLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-(1H-imidazol-1-ylmethyl)-7-phenyl-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-4-(imidazol-1-ylmethyl)-7-phenylchromen-2-one

登记号

• PubChem SID: 164265131
• PubChem CID: 4835265

理论计算性质

• Acid pKa: 9.070809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2144163
• LogD (pH = 7.4): 2.6699755
• Log P: 2.742672
• 摩尔折射率: 90.3706 cm^3
• 极化性: 35.503 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3
• 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