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

• ChemBase编号: 390513
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)C1CC=CCC1)C
• Canonical SMILES: O=C(C1CCC=CC1)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H18N4O2/c1-11(18-15(21)13-5-3-2-4-6-13)16-19-14(20-22-16)12-7-9-17-10-8-12/h2-3,7-11,13H,4-6H2,1H3,(H,18,21)
• InChIKey: HHTJZUXUCYWCII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3848715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2924898
• LogD (pH = 7.4): 2.2930267
• Log P: 2.2930377
• 摩尔折射率: 93.9852 cm^3
• 极化性: 31.637491 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.32
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4