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

• ChemBase编号: 625014
• 分子式: C24H24F2N4O2
• 平均质量: 438.4697664
• 单一同位素质量: 438.18673247
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F)C)F
• InChI: InChI=1S/C24H24F2N4O2/c1-14-21(29-24(32-14)17-12-16(31-2)7-8-18(17)26)13-30-10-4-3-5-22(30)23-27-19-9-6-15(25)11-20(19)28-23/h6-9,11-12,22H,3-5,10,13H2,1-2H3,(H,27,28)
• InChIKey: PTRLITVQCMQITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4772625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6581888
• LogD (pH = 7.4): 4.4095097
• Log P: 4.4362903
• 摩尔折射率: 126.6726 cm^3
• 极化性: 45.936653 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.44
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4