N-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}propanamide

• ChemBase编号: 774986
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(onc1C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCc1onc(n1)C
• InChI: InChI=1S/C13H15N3O3/c1-3-12(17)15-10-4-6-11(7-5-10)18-8-13-14-9(2)16-19-13/h4-7H,3,8H2,1-2H3,(H,15,17)
• InChIKey: JQFINJOTRSKWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}propanamide
• 别名: N-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.769398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9808615
• LogD (pH = 7.4): 1.9808615
• Log P: 1.9808615
• 摩尔折射率: 71.1912 cm^3
• 极化性: 26.080105 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.09
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5