2-(methylsulfanyl)-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine

• ChemBase编号: 609020
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c1-26-18-14(9-5-11-20-18)19(24)23-12-6-10-15(23)17-21-16(22-25-17)13-7-3-2-4-8-13/h2-5,7-9,11,15H,6,10,12H2,1H3
• InChIKey: YHDSCBAHEXZJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(methylsulfanyl)-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• 别名: 2-(methylthio)-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8897521
• LogD (pH = 7.4): 3.8900247
• Log P: 3.8900282
• 摩尔折射率: 113.0984 cm^3
• 极化性: 38.788944 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: 2.52
• LOG S: -4.02
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4