1-[2-(1H-imidazol-4-yl)ethyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 775895
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)C1COCC1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C18H20N4O/c1-2-4-14(5-3-1)17-18(15-7-9-23-11-15)22(13-21-17)8-6-16-10-19-12-20-16/h1-5,10,12-13,15H,6-9,11H2,(H,19,20)
• InChIKey: MJKOTNKZRSXLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.435644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5905233
• LogD (pH = 7.4): 1.8145759
• Log P: 1.8975435
• 摩尔折射率: 89.4131 cm^3
• 极化性: 35.286213 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.47
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5