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

• ChemBase编号: 728680
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1CN(C(=O)C1CC=CCC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)C1CCC=CC1
• InChI: InChI=1S/C16H18N4O2/c1-20(16(21)12-7-3-2-4-8-12)11-14-18-15(19-22-14)13-9-5-6-10-17-13/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3
• InChIKey: NURBSANJKPMBOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3912416
• LogD (pH = 7.4): 2.391242
• Log P: 2.391242
• 摩尔折射率: 94.016 cm^3
• 极化性: 31.647175 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.71
• LOG S: -2.84
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4