2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 849628
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nc(oc2C)c2c(C)cccc2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nc2c([nH]1)cccc2)c1ccccc1C
• InChI: InChI=1S/C24H26N4O/c1-16-9-3-4-10-18(16)24-27-21(17(2)29-24)15-28-14-8-7-13-22(28)23-25-19-11-5-6-12-20(19)26-23/h3-6,9-12,22H,7-8,13-15H2,1-2H3,(H,25,26)
• InChIKey: RYWXEUGMNISHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.400651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.769579
• LogD (pH = 7.4): 4.7685356
• Log P: 4.821979
• 摩尔折射率: 124.8178 cm^3
• 极化性: 45.92567 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.25
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4