3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 833745
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)SC)C1)c1c(F)cccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H16FN3O2S/c1-26-18-13(6-4-9-21-18)19(24)23-10-8-16-14(11-23)17(22-25-16)12-5-2-3-7-15(12)20/h2-7,9H,8,10-11H2,1H3
• InChIKey: YTLLBCISOTVGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-(2-fluorophenyl)-5-{[2-(methylthio)-3-pyridinyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.27195
• LogD (pH = 7.4): 3.2722213
• Log P: 3.272225
• 摩尔折射率: 100.178 cm^3
• 极化性: 38.15817 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.75
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2