2-[({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)sulfanyl]pyridine

• ChemBase编号: 639020
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(noc1c1ccc(CSc2ncccc2)cc1)C1COCC1
• Canonical SMILES: c1ccc(nc1)SCc1ccc(cc1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C18H17N3O2S/c1-2-9-19-16(3-1)24-12-13-4-6-14(7-5-13)18-20-17(21-23-18)15-8-10-22-11-15/h1-7,9,15H,8,10-12H2
• InChIKey: YNZJUJUSELQEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)sulfanyl]pyridine
• IUPAC传统名: 2-[({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)sulfanyl]pyridine
• 别名: 2-({4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzyl}thio)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0449743
• LogD (pH = 7.4): 4.048196
• Log P: 4.048237
• 摩尔折射率: 105.9731 cm^3
• 极化性: 36.558193 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5