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

• ChemBase编号: 699901
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(noc1CCNC(=O)c1noc(c1)CCC)c1cnccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O3/c1-2-4-12-9-13(20-23-12)16(22)18-8-6-14-19-15(21-24-14)11-5-3-7-17-10-11/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,18,22)
• InChIKey: MRLRDGYIEHJQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.410022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.925983
• LogD (pH = 7.4): 1.9316916
• Log P: 1.931769
• 摩尔折射率: 97.8871 cm^3
• 极化性: 32.439518 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7