2-(1-methyl-1H-imidazol-2-yl)-1-[3-(oxolan-3-yl)propyl]-1H-imidazole

• ChemBase编号: 499212
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c2n(ccn2)CCCC2COCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1CCCC1COCC1
• InChI: InChI=1S/C14H20N4O/c1-17-8-5-15-13(17)14-16-6-9-18(14)7-2-3-12-4-10-19-11-12/h5-6,8-9,12H,2-4,7,10-11H2,1H3
• InChIKey: LCBMPOSCMWWEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-[3-(oxolan-3-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-[3-(oxolan-3-yl)propyl]imidazole
• 别名: 1-methyl-1'-[3-(tetrahydrofuran-3-yl)propyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3268427
• LogD (pH = 7.4): 1.4504545
• Log P: 1.4523286
• 摩尔折射率: 94.7225 cm^3
• 极化性: 28.09021 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 1.29
• LOG S: -2.2
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5