1-{5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 329028
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2sc(cc2)C(=O)C)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C15H17N3O3S/c1-3-13-16-14(21-17-13)10-5-4-8-18(10)15(20)12-7-6-11(22-12)9(2)19/h6-7,10H,3-5,8H2,1-2H3/t10-/m0/s1
• InChIKey: ZJMFUAIXGLSIAY-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.683682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2015705
• LogD (pH = 7.4): 2.2015705
• Log P: 2.2015705
• 摩尔折射率: 83.0999 cm^3
• 极化性: 30.646606 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.94
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4