5-(4,5-dimethylfuran-2-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 847774
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1oc(c(c1)C)C
• Canonical SMILES: Cc1oc(cc1C)c1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C20H22N2O2/c1-14-11-18(24-15(14)2)20-19(16-7-4-3-5-8-16)21-13-22(20)12-17-9-6-10-23-17/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3
• InChIKey: HCVRJBHJEPKFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5-dimethylfuran-2-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4,5-dimethylfuran-2-yl)-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(4,5-dimethyl-2-furyl)-4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.818809
• LogD (pH = 7.4): 3.8698726
• Log P: 3.8705723
• 摩尔折射率: 94.5239 cm^3
• 极化性: 38.584938 Å^3
• 极化表面积: 40.19 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: 4.17
• LOG S: -5.11
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4