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

• ChemBase编号: 837198
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(on1)CCNC(=O)c1noc(c1)C(C)C)c1ncccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O3/c1-10(2)13-9-12(20-23-13)16(22)18-8-6-14-19-15(21-24-14)11-5-3-4-7-17-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,18,22)
• InChIKey: BSLVFAROBSNCIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.397314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2795434
• LogD (pH = 7.4): 2.2795396
• Log P: 2.2795434
• 摩尔折射率: 97.3857 cm^3
• 极化性: 32.446926 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: 0.94
• LOG S: -2.39
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6