2-(4-methyl-1H-imidazol-5-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazole

• ChemBase编号: 837771
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3c(OC(C3)C)cc2)ccn1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H16N4O/c1-10-7-12-8-13(3-4-14(12)21-10)20-6-5-17-16(20)15-11(2)18-9-19-15/h3-6,8-10H,7H2,1-2H3,(H,18,19)
• InChIKey: AYVJWMAUMWAMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazole
• IUPAC传统名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 5'-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.110617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5617493
• LogD (pH = 7.4): 1.9829639
• Log P: 1.9928741
• 摩尔折射率: 100.7234 cm^3
• 极化性: 31.653652 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.54
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2