5-{[5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 750938
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c2oc3c(c2C)cccc3)n(cnc1c1ccccc1)Cc1nnn[nH]1
• Canonical SMILES: Cc1c2ccccc2oc1c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C20H16N6O/c1-13-15-9-5-6-10-16(15)27-20(13)19-18(14-7-3-2-4-8-14)21-12-26(19)11-17-22-24-25-23-17/h2-10,12H,11H2,1H3,(H,22,23,24,25)
• InChIKey: OWLGQXSQRVPVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[5-(3-methyl-1-benzofuran-2-yl)-4-phenylimidazol-1-yl]methyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{[5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.685402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4550927
• LogD (pH = 7.4): 1.7407093
• Log P: 2.7678998
• 摩尔折射率: 103.6474 cm^3
• 极化性: 41.662918 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.9
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4