5-(1H-imidazol-4-yl)-4-phenyl-1-[(4-phenyloxan-4-yl)methyl]-1H-imidazole

• ChemBase编号: 699616
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(n(cnc1c1ccccc1)CC1(c2ccccc2)CCOCC1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1nc[nH]c1)CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-3-7-19(8-4-1)22-23(21-15-25-17-26-21)28(18-27-22)16-24(11-13-29-14-12-24)20-9-5-2-6-10-20/h1-10,15,17-18H,11-14,16H2,(H,25,26)
• InChIKey: NZZHTRXHJCLLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-4-yl)-4-phenyl-1-[(4-phenyloxan-4-yl)methyl]-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-4-yl)-4-phenyl-1-[(4-phenyloxan-4-yl)methyl]imidazole
• 别名: 5'-phenyl-3'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.1251955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5654607
• LogD (pH = 7.4): 3.8740003
• Log P: 3.879726
• 摩尔折射率: 114.0568 cm^3
• 极化性: 46.40312 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5