2-ethyl-4-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 664272
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-5-21-24-17(4)22(28-21)23(27)25-20-7-6-12-26(15-20)14-19-10-8-18(9-11-19)13-16(2)3/h8-11,16,20H,5-7,12-15H2,1-4H3,(H,25,27)
• InChIKey: BUSQTORDAHQTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.042869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6365744
• LogD (pH = 7.4): 3.3245385
• Log P: 3.7626855
• 摩尔折射率: 112.9138 cm^3
• 极化性: 43.245598 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.7
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5