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

• ChemBase编号: 624590
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(noc1CC)CN(C(=O)C(n1cccc1)(C)C)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C(n1cccc1)(C)C)C
• InChI: InChI=1S/C14H20N4O2/c1-5-12-15-11(16-20-12)10-17(4)13(19)14(2,3)18-8-6-7-9-18/h6-9H,5,10H2,1-4H3
• InChIKey: SOXLZWWRZHOMPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1031995
• LogD (pH = 7.4): 2.1031995
• Log P: 2.1031995
• 摩尔折射率: 76.4279 cm^3
• 极化性: 28.6272 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.36
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5