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

• ChemBase编号: 478780
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)COCc1ccccc1
• Canonical SMILES: O1CCC(CC1)Cn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-3-7-20(8-4-1)16-27-17-22-23(21-9-5-2-6-10-21)24-18-25(22)15-19-11-13-26-14-12-19/h1-10,18-19H,11-17H2
• InChIKey: KUDACXZVAMCHQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8672886
• LogD (pH = 7.4): 4.050491
• Log P: 4.0535655
• 摩尔折射率: 108.0244 cm^3
• 极化性: 43.03504 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: -4.57
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 7