1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 413575
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(C2N(C(=O)Cc3nc(sc3)C)CCC2)nonc1C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C13H16N4O2S/c1-8-13(16-19-15-8)11-4-3-5-17(11)12(18)6-10-7-20-9(2)14-10/h7,11H,3-6H2,1-2H3
• InChIKey: CRUCNKIETYJPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-methyl-4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5616684
• LogD (pH = 7.4): 0.56300855
• Log P: 0.56302565
• 摩尔折射率: 74.5971 cm^3
• 极化性: 27.976986 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.07
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3