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

• ChemBase编号: 371908
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1cccs1
• InChI: InChI=1S/C15H19N3O2S/c1-10(2)14-16-15(20-17-14)12-6-3-7-18(12)13(19)9-11-5-4-8-21-11/h4-5,8,10,12H,3,6-7,9H2,1-2H3
• InChIKey: AGAQJZMLNWFJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: 3-isopropyl-5-[1-(2-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): 3.1697116
• LogD (pH = 7.4): 3.1697116
• Log P: 3.1697116
• 摩尔折射率: 81.5389 cm^3
• 极化性: 30.709166 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: 1.61
• LOG S: -2.8
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4