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

• ChemBase编号: 665723
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(nc(c(o1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2)C)F
• InChI: InChI=1S/C24H25FN4O2/c1-15-22(28-24(31-15)18-13-17(30-2)7-8-19(18)25)14-29-11-9-16(10-12-29)23-26-20-5-3-4-6-21(20)27-23/h3-8,13,16H,9-12,14H2,1-2H3,(H,26,27)
• InChIKey: BJPGIMNKDYPSMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9516306
• LogD (pH = 7.4): 3.1103258
• Log P: 3.8263931
• 摩尔折射率: 126.8662 cm^3
• 极化性: 46.195633 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: 4.01
• LOG S: -5.56
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4