N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 840608
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCn1ncnc1)CC
• Canonical SMILES: CCN(C(=O)CCn1cncn1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H22N6O2/c1-4-19(14(21)5-6-20-10-15-9-16-20)8-12-17-13(22-18-12)7-11(2)3/h9-11H,4-8H2,1-3H3
• InChIKey: ACDLQNIAFLDNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90560424
• LogD (pH = 7.4): 0.9058479
• Log P: 0.905851
• 摩尔折射率: 94.2403 cm^3
• 极化性: 30.582594 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.03
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 8