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

• ChemBase编号: 430289
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(noc(c1)CCC)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C14H17N3O3/c1-2-4-11-7-12(17-20-11)14(19)16-9-13(18)10-5-3-6-15-8-10/h3,5-8,13,18H,2,4,9H2,1H3,(H,16,19)
• InChIKey: PSRFBWZLHRLVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78465897
• LogD (pH = 7.4): 0.8403019
• Log P: 0.841076
• 摩尔折射率: 73.796 cm^3
• 极化性: 27.645266 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.15
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6