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

• ChemBase编号: 492597
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C15H19N3O3/c1-11(2)14-9-13(18-21-14)15(19)17-7-4-8-20-12-5-3-6-16-10-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,17,19)
• InChIKey: HAISIPZVWDEECB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.402293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3014934
• LogD (pH = 7.4): 1.3703752
• Log P: 1.3713514
• 摩尔折射率: 78.5091 cm^3
• 极化性: 29.538265 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.47
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7