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

• ChemBase编号: 497206
• 分子式: C23H23ClN4O
• 平均质量: 406.90792
• 单一同位素质量: 406.15603906
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nc2c([nH]1)cccc2)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O/c1-15-20(27-23(29-15)16-8-2-3-9-17(16)24)14-28-13-7-6-12-21(28)22-25-18-10-4-5-11-19(18)26-22/h2-5,8-11,21H,6-7,12-14H2,1H3,(H,25,26)
• InChIKey: WEEUVLMKEPQTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.911029
• LogD (pH = 7.4): 4.8653092
• Log P: 4.9126024
• 摩尔折射率: 124.5814 cm^3
• 极化性: 45.99787 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: 4.83
• LOG S: -5.52
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4