2-(1-methyl-1H-imidazol-2-yl)-1-[4-(oxolan-2-ylmethoxy)phenyl]-1H-imidazole

• ChemBase编号: 691051
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2n(ccn2)C)n(c2ccc(OCC3OCCC3)cc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C18H20N4O2/c1-21-10-8-19-17(21)18-20-9-11-22(18)14-4-6-15(7-5-14)24-13-16-3-2-12-23-16/h4-11,16H,2-3,12-13H2,1H3
• InChIKey: LRDLGMFMAVASEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-[4-(oxolan-2-ylmethoxy)phenyl]-1H-imidazole
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-[4-(oxolan-2-ylmethoxy)phenyl]imidazole
• 别名: 1-methyl-1'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4122462
• LogD (pH = 7.4): 2.5035279
• Log P: 2.5048492
• 摩尔折射率: 121.6428 cm^3
• 极化性: 35.426712 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.81
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5