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

• ChemBase编号: 500945
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(ncoc1C)C(=O)NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1ncoc1C
• 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)29-15-25-20/h3-9,15H,10-14H2,1-2H3,(H,24,28)
• InChIKey: LYVUAJIYIYFNNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.179535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.353116
• LogD (pH = 7.4): 3.0127678
• Log P: 3.0358284
• 摩尔折射率: 114.3078 cm^3
• 极化性: 41.732315 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: 2.59
• LOG S: -5.15
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5