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

• ChemBase编号: 603175
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H17N3O2S/c22-16(11-13-8-10-24-12-13)21-9-4-7-15(21)18-19-17(20-23-18)14-5-2-1-3-6-14/h1-3,5-6,8,10,12,15H,4,7,9,11H2
• InChIKey: UWXPKOYBYLWBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-phenyl-5-[1-(3-thienylacetyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.653823
• LogD (pH = 7.4): 3.653823
• Log P: 3.653823
• 摩尔折射率: 103.3401 cm^3
• 极化性: 35.49269 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: 3.24
• LOG S: -4.44
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4