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

• ChemBase编号: 658229
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(c(o1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nc2c([nH]1)cccc2)c1cocc1
• InChI: InChI=1S/C21H22N4O2/c1-14-19(24-21(27-14)16-8-11-26-13-16)12-25-9-6-15(7-10-25)20-22-17-4-2-3-5-18(17)23-20/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: VJKFMMYUMVXQSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13331771
• LogD (pH = 7.4): 2.2889721
• Log P: 2.9816082
• 摩尔折射率: 112.7 cm^3
• 极化性: 40.90468 Å^3
• 极化表面积: 71.09 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4