2-methyl-N-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}propanamide

• ChemBase编号: 821568
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1c1cc(NC(=O)C(C)C)ccc1)c1nnc(cc1)C
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H17N5O2/c1-10(2)16(23)18-13-6-4-5-12(9-13)17-19-15(22-24-17)14-8-7-11(3)20-21-14/h4-10H,1-3H3,(H,18,23)
• InChIKey: LWUHEIGFCBAMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}propanamide
• IUPAC传统名: 2-methyl-N-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}propanamide
• 别名: 2-methyl-N-{3-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.704968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9344995
• LogD (pH = 7.4): 2.9345167
• Log P: 2.934517
• 摩尔折射率: 113.1771 cm^3
• 极化性: 34.557487 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4