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

• ChemBase编号: 357679
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C14H17N3O2/c1-10(2)13-9-12(17-19-13)14(18)16-8-5-11-3-6-15-7-4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,16,18)
• InChIKey: FVAUJEFRMHXVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5641813
• LogD (pH = 7.4): 1.6787363
• Log P: 1.6804763
• 摩尔折射率: 72.4591 cm^3
• 极化性: 26.994804 Å^3
• 极化表面积: 68.02 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: 0.58
• LOG S: -0.29
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5