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

• ChemBase编号: 357017
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(n(cnc1c1ccccc1)Cc1oc(C(=O)NC)cc1)c1oc(cc1)CC
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1cnc(c1c1ccc(o1)CC)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-3-16-9-11-18(27-16)21-20(15-7-5-4-6-8-15)24-14-25(21)13-17-10-12-19(28-17)22(26)23-2/h4-12,14H,3,13H2,1-2H3,(H,23,26)
• InChIKey: YLVYUXJKPAXZSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.19202
• LogD (pH = 7.4): 3.2394745
• Log P: 3.2401216
• 摩尔折射率: 106.6081 cm^3
• 极化性: 42.425316 Å^3
• 极化表面积: 73.2 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: 1
• Log P: 4.6
• LOG S: -5.87
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 6