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

• ChemBase编号: 663033
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1CN(C(=O)CCC(=O)c1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-23(18(25)11-10-16(24)14-7-3-2-4-8-14)13-17-21-19(22-26-17)15-9-5-6-12-20-15/h2-9,12H,10-11,13H2,1H3
• InChIKey: YFCPQBYKOXWMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950393
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1404579
• LogD (pH = 7.4): 2.1404579
• Log P: 2.1404579
• 摩尔折射率: 106.4076 cm^3
• 极化性: 36.74286 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 7