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

• ChemBase编号: 477619
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O3/c1-10(2)12-8-13(23-20-12)16(22)18-7-5-14-19-15(21-24-14)11-4-3-6-17-9-11/h3-4,6,8-10H,5,7H2,1-2H3,(H,18,22)
• InChIKey: JFNQPHWXSQDKDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.448088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7308825
• LogD (pH = 7.4): 1.7365606
• Log P: 1.7366695
• 摩尔折射率: 97.6548 cm^3
• 极化性: 32.436905 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6