[5-(1-{[4-(hydroxymethyl)phenyl]methyl}-4-phenyl-1H-imidazol-5-yl)furan-2-yl]methanol

• ChemBase编号: 372694
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccc(cc1)CO)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c25-13-17-8-6-16(7-9-17)12-24-15-23-21(18-4-2-1-3-5-18)22(24)20-11-10-19(14-26)27-20/h1-11,15,25-26H,12-14H2
• InChIKey: BAZKAWAPXHBDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[4-(hydroxymethyl)phenyl]methyl}-4-phenyl-1H-imidazol-5-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(3-{[4-(hydroxymethyl)phenyl]methyl}-5-phenylimidazol-4-yl)furan-2-yl]methanol
• 别名: (5-{1-[4-(hydroxymethyl)benzyl]-4-phenyl-1H-imidazol-5-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.7217865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8037782
• LogD (pH = 7.4): 2.8481724
• Log P: 2.8487754
• 摩尔折射率: 104.2002 cm^3
• 极化性: 42.226395 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6