1-[2-(1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 395095
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(nnc(o1)CCC(=O)N1C(CCN2C(=O)CCC2)CCCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H28N4O4S/c1-15(27)17-7-8-18(31-17)22-24-23-19(30-22)9-10-21(29)26-13-3-2-5-16(26)11-14-25-12-4-6-20(25)28/h7-8,16H,2-6,9-14H2,1H3
• InChIKey: YQAHSHXXHOPVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47766215
• LogD (pH = 7.4): 0.4776625
• Log P: 0.47766253
• 摩尔折射率: 127.9748 cm^3
• 极化性: 44.96655 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.33
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8