2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 374995
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CN(CC(=O)NC(c1ccc(cc1)C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-4-6-16(7-5-14)15(2)22-18(26)12-25(3)13-19-23-20(24-27-19)17-8-10-21-11-9-17/h4-11,15H,12-13H2,1-3H3,(H,22,26)
• InChIKey: YJVODPHLUHCWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.269234
• LogD (pH = 7.4): 2.6109035
• Log P: 2.6175716
• 摩尔折射率: 114.6741 cm^3
• 极化性: 39.958126 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7