5-{[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 510965
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1cnc(c1c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-23-22(27)19-12-11-18(28-19)13-25-14-24-20(15-5-3-2-4-6-15)21(25)16-7-9-17(26)10-8-16/h2-12,14,26H,13H2,1H3,(H,23,27)
• InChIKey: LDBMYUHQXRDUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[5-(4-hydroxyphenyl)-4-phenylimidazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.814189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9099126
• LogD (pH = 7.4): 3.1481311
• Log P: 3.154226
• 摩尔折射率: 106.5244 cm^3
• 极化性: 42.555412 Å^3
• 极化表面积: 80.29 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: 2
• Log P: 3.52
• LOG S: -4.35
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5