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

• ChemBase编号: 826309
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(c3cocc3)oc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C21H21FN4O2/c1-13-18(25-21(28-13)14-7-9-27-12-14)11-26-8-3-2-4-19(26)20-23-16-6-5-15(22)10-17(16)24-20/h5-7,9-10,12,19H,2-4,8,11H2,1H3,(H,23,24)
• InChIKey: DFIWKMJATIYCEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8363783
• LogD (pH = 7.4): 3.5663335
• Log P: 3.591505
• 摩尔折射率: 112.5064 cm^3
• 极化性: 40.62634 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: 3.74
• LOG S: -4.42
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4