2-(2-methoxyphenyl)-1-[(4-phenyloxan-4-yl)methyl]-1H-imidazole

• ChemBase编号: 385584
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(n(CC2(c3ccccc3)CCOCC2)ccn1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nccn1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-25-20-10-6-5-9-19(20)21-23-13-14-24(21)17-22(11-15-26-16-12-22)18-7-3-2-4-8-18/h2-10,13-14H,11-12,15-17H2,1H3
• InChIKey: HQPFECSAUJPPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-1-[(4-phenyloxan-4-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(2-methoxyphenyl)-1-[(4-phenyloxan-4-yl)methyl]imidazole
• 别名: 2-(2-methoxyphenyl)-1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.442501
• LogD (pH = 7.4): 3.8680387
• Log P: 3.8791425
• 摩尔折射率: 113.2609 cm^3
• 极化性: 40.39837 Å^3
• 极化表面积: 36.28 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: 0
• Log P: 3.41
• LOG S: -4.65
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5