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

• ChemBase编号: 534281
• 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)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H25FN4O2/c1-15-21(28-24(31-15)17-11-10-16(30-2)13-18(17)25)14-29-12-6-5-9-22(29)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-8,10-11,13,22H,5-6,9,12,14H2,1-2H3,(H,26,27)
• InChIKey: FKVFRWZEHSRXNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3420312
• LogD (pH = 7.4): 4.2517524
• Log P: 4.293588
• 摩尔折射率: 126.4562 cm^3
• 极化性: 46.27074 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: 4.59
• LOG S: -5.17
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4