4-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 572397
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)c(nco1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1ocnc1C
• InChI: InChI=1S/C22H25N5O2/c1-16-6-3-4-8-19(16)26-10-12-27(13-11-26)21-18(7-5-9-23-21)14-24-22(28)20-17(2)25-15-29-20/h3-9,15H,10-14H2,1-2H3,(H,24,28)
• InChIKey: FCBRVAYQYMVUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.021853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8190765
• LogD (pH = 7.4): 2.4787183
• Log P: 2.5017881
• 摩尔折射率: 113.9991 cm^3
• 极化性: 41.731693 Å^3
• 极化表面积: 74.5 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.49
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5