5-[(benzyloxy)methyl]-1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazole

• ChemBase编号: 704071
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1n1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-25-21-15-27-13-19(21)24-16-23-22(18-10-6-3-7-11-18)20(24)14-26-12-17-8-4-2-5-9-17/h2-11,16,19,21H,12-15H2,1H3/t19-,21-/m0/s1
• InChIKey: GLIRZSNSQIWKBQ-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3199797
• LogD (pH = 7.4): 3.4831843
• Log P: 3.4858367
• 摩尔折射率: 104.1893 cm^3
• 极化性: 41.852085 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.97
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 7