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

• ChemBase编号: 625655
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1c1cnc(NCCNC(=O)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-5-3-4-6-15(12)17-22-18(25-23-17)14-7-8-16(21-11-14)20-10-9-19-13(2)24/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: BNOJTNPPGFKIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6066847
• LogD (pH = 7.4): 2.725938
• Log P: 2.7277038
• 摩尔折射率: 117.972 cm^3
• 极化性: 36.573444 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6