7-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-4-methyl-2H-chromen-2-one

• ChemBase编号: 715200
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: n1c(c(n(c1)CCCO)c1cc2oc(=O)cc(c2cc1)C)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc2c(c1)oc(=O)cc2C)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-15-12-20(26)27-19-13-17(8-9-18(15)19)22-21(16-6-3-2-4-7-16)23-14-24(22)10-5-11-25/h2-4,6-9,12-14,25H,5,10-11H2,1H3
• InChIKey: XSZDQRJMWKAGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]-4-methylchromen-2-one
• 别名: 7-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.92268
• LogD (pH = 7.4): 3.1539168
• Log P: 3.1581202
• 摩尔折射率: 104.6177 cm^3
• 极化性: 42.36056 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.25
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 5