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

• ChemBase编号: 859396
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: n1c(noc1CNC(=O)CCc1nc(no1)c1ccccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1cccnc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O3/c26-15(8-9-16-22-18(24-27-16)13-5-2-1-3-6-13)21-12-17-23-19(25-28-17)14-7-4-10-20-11-14/h1-7,10-11H,8-9,12H2,(H,21,26)
• InChIKey: DDFAWVNPSRJFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4349945
• Log P: 2.4350722
• 摩尔折射率: 121.948 cm^3
• 极化性: 38.402065 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.367107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.429296

Provided by Chembridge

• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1