2-(5-{1-[2-(methylsulfanyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 555080
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18N4O2S/c1-26-16-10-3-2-7-13(16)19(24)23-12-6-9-15(23)18-21-17(22-25-18)14-8-4-5-11-20-14/h2-5,7-8,10-11,15H,6,9,12H2,1H3
• InChIKey: FCOOSIJWLUBNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(methylsulfanyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[2-(methylsulfanyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[2-(methylthio)benzoyl]-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): 3.6507661
• LogD (pH = 7.4): 3.6507661
• Log P: 3.6507661
• 摩尔折射率: 112.4129 cm^3
• 极化性: 38.78476 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4