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

• ChemBase编号: 743789
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1CN(C(=O)Cn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CC(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-14-18-9-10-22(14)12-16(23)21(2)11-15-19-17(20-24-15)13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3
• InChIKey: QHYDDEJBSMZMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1170989
• LogD (pH = 7.4): 2.0016918
• Log P: 2.181277
• 摩尔折射率: 100.6441 cm^3
• 极化性: 34.309677 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6