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

• ChemBase编号: 704234
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1CN(C(=O)CCCc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCCc1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-23(18(24)9-5-8-15-6-3-2-4-7-15)14-17-21-19(22-25-17)16-10-12-20-13-11-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3
• InChIKey: XBYWQXBDCLSZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9726992
• LogD (pH = 7.4): 2.9732413
• Log P: 2.9732482
• 摩尔折射率: 105.9931 cm^3
• 极化性: 36.66939 Å^3
• 极化表面积: 72.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 72.12 Å^2