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

• ChemBase编号: 561139
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nc(oc2C)c2oc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-10-11-20(27-14)22-25-18(15(2)28-22)13-26-12-6-5-9-19(26)21-23-16-7-3-4-8-17(16)24-21/h3-4,7-8,10-11,19H,5-6,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: WNKWQBRKESTFKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7028742
• LogD (pH = 7.4): 3.5346878
• Log P: 3.5683656
• 摩尔折射率: 117.3172 cm^3
• 极化性: 42.755238 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: 4.23
• LOG S: -4.98
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4