2-[5-(4-methoxyphenyl)furan-2-yl]-1-(oxolan-3-ylmethyl)-1H-imidazole

• ChemBase编号: 794226
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(n(ccn1)CC1COCC1)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)c1nccn1CC1COCC1
• InChI: InChI=1S/C19H20N2O3/c1-22-16-4-2-15(3-5-16)17-6-7-18(24-17)19-20-9-10-21(19)12-14-8-11-23-13-14/h2-7,9-10,14H,8,11-13H2,1H3
• InChIKey: AEVXTRJZWFXLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methoxyphenyl)furan-2-yl]-1-(oxolan-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-[5-(4-methoxyphenyl)furan-2-yl]-1-(oxolan-3-ylmethyl)imidazole
• 别名: 2-[5-(4-methoxyphenyl)-2-furyl]-1-(tetrahydrofuran-3-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4989796
• LogD (pH = 7.4): 2.5904694
• Log P: 2.5917988
• 摩尔折射率: 101.4726 cm^3
• 极化性: 36.851227 Å^3
• 极化表面积: 49.42 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: 2.01
• LOG S: -3.28
• 极化表面积: 49.42 Å^2
• 可自由旋转的化学键: 5