3-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 821446
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C15H19N3O2/c1-11(2)9-13-10-14(20-18-13)15(19)17-8-5-12-3-6-16-7-4-12/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,19)
• InChIKey: PBYYLWMRUBAGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(4-pyridinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.456816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5747682
• LogD (pH = 7.4): 1.6892945
• Log P: 1.6910644
• 摩尔折射率: 76.9313 cm^3
• 极化性: 28.828756 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -0.67
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6