N-[(1R)-3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl]acetamide

• ChemBase编号: 569365
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(noc1[C@H](NC(=O)C)CC(C)C)c1nnc(cc1)C
• Canonical SMILES: CC(C[C@H](c1onc(n1)c1ccc(nn1)C)NC(=O)C)C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)7-12(15-10(4)20)14-16-13(19-21-14)11-6-5-9(3)17-18-11/h5-6,8,12H,7H2,1-4H3,(H,15,20)/t12-/m1/s1
• InChIKey: UNQLNBUUGKCZCN-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.422788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2891444
• LogD (pH = 7.4): 1.2891579
• Log P: 1.2891618
• 摩尔折射率: 89.4228 cm^3
• 极化性: 29.842058 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.44
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5