5-[(benzyloxy)methyl]-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 343749
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCc1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C22H24N2O2/c1-3-8-18(9-4-1)15-25-16-21-22(19-10-5-2-6-11-19)23-17-24(21)14-20-12-7-13-26-20/h1-6,8-11,17,20H,7,12-16H2
• InChIKey: MVLRUAWCQVTDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8698337
• LogD (pH = 7.4): 4.0474143
• Log P: 4.0503674
• 摩尔折射率: 102.9856 cm^3
• 极化性: 41.188602 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.46
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 7