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

• ChemBase编号: 545905
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(c2n(ccn2)C)n(Cc2c(c3c(o2)cccc3)C)ccn1
• Canonical SMILES: Cc1c(oc2c1cccc2)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C17H16N4O/c1-12-13-5-3-4-6-14(13)22-15(12)11-21-10-8-19-17(21)16-18-7-9-20(16)2/h3-10H,11H2,1-2H3
• InChIKey: SCOLNXDRRQERMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{1-[(3-methyl-1-benzofuran-2-yl)methyl]imidazol-2-yl}imidazole
• 别名: 1-methyl-1'-[(3-methyl-1-benzofuran-2-yl)methyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7835653
• LogD (pH = 7.4): 2.9012237
• Log P: 2.902992
• 摩尔折射率: 105.2004 cm^3
• 极化性: 32.81101 Å^3
• 极化表面积: 48.78 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.22
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 3