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

• ChemBase编号: 332628
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(noc1CCC)CN(C(=O)CCn1c(ncc1)C)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CCn1ccnc1C)CC
• InChI: InChI=1S/C15H23N5O2/c1-4-6-14-17-13(18-22-14)11-19(5-2)15(21)7-9-20-10-8-16-12(20)3/h8,10H,4-7,9,11H2,1-3H3
• InChIKey: BQYWGFCFHQBYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1972941
• LogD (pH = 7.4): 1.0484593
• Log P: 1.298741
• 摩尔折射率: 83.9064 cm^3
• 极化性: 31.35742 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.0
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8