(4S)-4-acetamido-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 331412
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: n1c(noc1[C@@H](NC(=O)C)CCC(=O)N)c1nnc(cc1)C
• Canonical SMILES: CC(=O)N[C@H](c1onc(n1)c1ccc(nn1)C)CCC(=O)N
• InChI: InChI=1S/C13H16N6O3/c1-7-3-4-9(18-17-7)12-16-13(22-19-12)10(15-8(2)20)5-6-11(14)21/h3-4,10H,5-6H2,1-2H3,(H2,14,21)(H,15,20)/t10-/m0/s1
• InChIKey: GLWMUQGSTPWIIK-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: (4S)-4-acetamido-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: (4S)-4-(acetylamino)-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 12.207736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0846721
• LogD (pH = 7.4): -1.084661
• Log P: -1.0846547
• 摩尔折射率: 88.3618 cm^3
• 极化性: 29.291828 Å^3
• 极化表面积: 136.89 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: 7
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.87
• 极化表面积: 136.89 Å^2
• 可自由旋转的化学键: 6