5-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 331976
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)COCc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1COCc1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C22H22N4O/c1-3-7-18(8-4-1)14-27-15-21-22(19-9-5-2-6-10-19)25-17-26(21)12-11-20-13-23-16-24-20/h1-10,13,16-17H,11-12,14-15H2,(H,23,24)
• InChIKey: NZIVCLLTJIZRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.435213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5251448
• LogD (pH = 7.4): 3.4827096
• Log P: 3.5562663
• 摩尔折射率: 106.4755 cm^3
• 极化性: 42.03241 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8