N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 818554
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(on1)CCC(=O)NCc1n(cnc1)CC)c1c(C)cccc1
• Canonical SMILES: CCn1cncc1CNC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H21N5O2/c1-3-23-12-19-10-14(23)11-20-16(24)8-9-17-21-18(22-25-17)15-7-5-4-6-13(15)2/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: WWEQLFXZGVZHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.069524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5256941
• LogD (pH = 7.4): 2.060559
• Log P: 2.0967464
• 摩尔折射率: 106.2695 cm^3
• 极化性: 36.067684 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.39
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7