1-[2-(1H-imidazol-1-yl)ethyl]-2-(3-methyl-1-benzofuran-2-yl)-1H-imidazole

• ChemBase编号: 671053
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(c2n(ccn2)CCn2cncc2)oc2c(c1C)cccc2
• Canonical SMILES: Cc1c2ccccc2oc1c1nccn1CCn1cncc1
• InChI: InChI=1S/C17H16N4O/c1-13-14-4-2-3-5-15(14)22-16(13)17-19-7-9-21(17)11-10-20-8-6-18-12-20/h2-9,12H,10-11H2,1H3
• InChIKey: CMNVDJZITMUWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-2-(3-methyl-1-benzofuran-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-2-(3-methyl-1-benzofuran-2-yl)imidazole
• 别名: 1-[2-(1H-imidazol-1-yl)ethyl]-2-(3-methyl-1-benzofuran-2-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9831711
• LogD (pH = 7.4): 2.5343611
• Log P: 2.602695
• 摩尔折射率: 94.7114 cm^3
• 极化性: 33.510944 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.97
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4