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

• ChemBase编号: 852708
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: c1(nc(c(o1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nc2c([nH]1)cccc2)c1sccc1C
• InChI: InChI=1S/C22H24N4OS/c1-14-9-12-28-20(14)22-25-19(15(2)27-22)13-26-10-7-16(8-11-26)21-23-17-5-3-4-6-18(17)24-21/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: OGDSYYSWRILXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3712034
• LogD (pH = 7.4): 3.5182886
• Log P: 4.131932
• 摩尔折射率: 122.1177 cm^3
• 极化性: 44.462597 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: 4.32
• LOG S: -5.87
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4