1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 826302
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)11-16-12-18(25-21-16)19(24)23-9-7-22(8-10-23)13-17-15(3)5-4-6-20-17/h4-6,12,14H,7-11,13H2,1-3H3
• InChIKey: JRMPRTBYZWEYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7935506
• LogD (pH = 7.4): 2.063276
• Log P: 2.068092
• 摩尔折射率: 97.6421 cm^3
• 极化性: 36.90938 Å^3
• 极化表面积: 62.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.73
• 极化表面积: 62.47 Å^2