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

• ChemBase编号: 751775
• 分子式: C23H21F3N4O
• 平均质量: 426.4342496
• 单一同位素质量: 426.16674597
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F)F
• InChI: InChI=1S/C23H21F3N4O/c1-13-20(29-23(31-13)16-10-14(24)5-7-17(16)26)12-30-9-3-2-4-21(30)22-27-18-8-6-15(25)11-19(18)28-22/h5-8,10-11,21H,2-4,9,12H2,1H3,(H,27,28)
• InChIKey: WUVLWZSMCKNNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)-5-fluoro-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): 3.9805503
• LogD (pH = 7.4): 4.7114244
• Log P: 4.7366633
• 摩尔折射率: 120.4258 cm^3
• 极化性: 43.099327 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: 4.88
• LOG S: -6.02
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4