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

• ChemBase编号: 393363
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCCc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CCCc1cccs1
• InChI: InChI=1S/C19H20N4O2S/c24-17(10-3-6-14-7-5-13-26-14)23-12-4-9-16(23)19-21-18(22-25-19)15-8-1-2-11-20-15/h1-2,5,7-8,11,13,16H,3-4,6,9-10,12H2
• InChIKey: SQTPORFUDDSRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 2-(5-{1-[4-(2-thienyl)butanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.821244
• LogD (pH = 7.4): 3.821244
• Log P: 3.821244
• 摩尔折射率: 109.9513 cm^3
• 极化性: 38.30329 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6