2-(5-{1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 740619
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1c(onc1c1ncccc1)C1N(CCSC(C)C)CCC1
• Canonical SMILES: CC(SCCN1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H22N4OS/c1-12(2)22-11-10-20-9-5-7-14(20)16-18-15(19-21-16)13-6-3-4-8-17-13/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
• InChIKey: MRVQLQDVXSYEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[2-(isopropylsulfanyl)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[2-(isopropylthio)ethyl]-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): 0.8569091
• LogD (pH = 7.4): 2.6139517
• Log P: 3.2270417
• 摩尔折射率: 101.104 cm^3
• 极化性: 35.2616 Å^3
• 极化表面积: 55.05 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: 2.79
• LOG S: -2.9
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6