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

• ChemBase编号: 444549
• 分子式: C22H19F3N4O
• 平均质量: 412.4076696
• 单一同位素质量: 412.15109591
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C22H19F3N4O/c1-12-18(28-22(30-12)14-4-2-5-15(24)20(14)25)11-29-9-3-6-19(29)21-26-16-8-7-13(23)10-17(16)27-21/h2,4-5,7-8,10,19H,3,6,9,11H2,1H3,(H,26,27)
• InChIKey: AJCLSKDZPRWODV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4297264
• LogD (pH = 7.4): 4.258688
• Log P: 4.2920947
• 摩尔折射率: 115.8248 cm^3
• 极化性: 41.26255 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: 4.25
• LOG S: -5.78
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4