5-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 698103
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c1-11-18-13(10-24-11)17(22)21-9-5-8-14(21)16-19-15(20-23-16)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3
• InChIKey: WTLIVWVLVJMRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0191233
• LogD (pH = 7.4): 3.0191262
• Log P: 3.0191262
• 摩尔折射率: 101.46 cm^3
• 极化性: 34.36402 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: 2.1
• LOG S: -3.47
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3