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

• ChemBase编号: 535313
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H30N4O3/c1-16-23(31-3)13-12-18(24(16)32-4)26-29-21(17(2)33-26)15-30-14-8-7-11-22(30)25-27-19-9-5-6-10-20(19)28-25/h5-6,9-10,12-13,22H,7-8,11,14-15H2,1-4H3,(H,27,28)
• InChIKey: UMJVYNARXBJAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5126958
• LogD (pH = 7.4): 4.460213
• Log P: 4.5066366
• 摩尔折射率: 137.7442 cm^3
• 极化性: 50.917385 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.39
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4