N-[(1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 338888
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1CN1CC(=CCC1)CNC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-7-16(8-6-13)18-20-17(24-21-18)12-22-9-3-4-15(11-22)10-19-14(2)23/h4-8H,3,9-12H2,1-2H3,(H,19,23)
• InChIKey: OSSVDIQKJPWMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• 别名: N-[(1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.204702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8466561
• LogD (pH = 7.4): 2.0435188
• Log P: 2.134315
• 摩尔折射率: 105.2587 cm^3
• 极化性: 35.813667 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5