4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-4-yl)quinoline

• ChemBase编号: 367212
• 分子式: C18H14N4OS
• 平均质量: 334.39496
• 单一同位素质量: 334.08883209
• SMILES: n1c(c2cc(nc3c2cccc3)c2ccncc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C18H14N4OS/c1-24-11-17-21-18(23-22-17)14-10-16(12-6-8-19-9-7-12)20-15-5-3-2-4-13(14)15/h2-10H,11H2,1H3
• InChIKey: XOZWATCDWZOZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-4-yl)quinoline
• 别名: 4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-(4-pyridinyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8545587
• LogD (pH = 7.4): 3.8729792
• Log P: 3.8732204
• 摩尔折射率: 105.4089 cm^3
• 极化性: 39.203316 Å^3
• 极化表面积: 64.7 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: 3.13
• LOG S: -4.31
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4