1-cyclopropyl-4-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 505725
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: N1(C(=O)CC(c2nc(no2)Cc2cscc2)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C14H15N3O2S/c18-13-6-10(7-17(13)11-1-2-11)14-15-12(16-19-14)5-9-3-4-20-8-9/h3-4,8,10-11H,1-2,5-7H2
• InChIKey: NNXKQXNKPMXDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7619811
• LogD (pH = 7.4): 1.7619812
• Log P: 1.7619812
• 摩尔折射率: 75.3749 cm^3
• 极化性: 28.166271 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4