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

• ChemBase编号: 623555
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(onc1CN(C)C)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)c1onc(n1)CN(C)C
• InChI: InChI=1S/C15H20N4O2/c1-4-6-14(20)16-12-8-5-7-11(9-12)15-17-13(18-21-15)10-19(2)3/h5,7-9H,4,6,10H2,1-3H3,(H,16,20)
• InChIKey: CLXACEKXAHYYDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6515139
• LogD (pH = 7.4): 2.6005087
• Log P: 2.6466644
• 摩尔折射率: 93.92 cm^3
• 极化性: 31.328247 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.22
• LOG S: -3.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6