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

• ChemBase编号: 716934
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H28N4O2/c1-3-30-23-14-7-4-10-18(23)25-28-21(17(2)31-25)16-29-15-9-8-13-22(29)24-26-19-11-5-6-12-20(19)27-24/h4-7,10-12,14,22H,3,8-9,13,15-16H2,1-2H3,(H,26,27)
• InChIKey: FJXWEQLKAFUJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2-ethoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.516741
• LogD (pH = 7.4): 4.4616075
• Log P: 4.5076942
• 摩尔折射率: 130.9884 cm^3
• 极化性: 48.49829 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.43
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4