3-(5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 711357
• 分子式: C20H17FN2O2S
• 平均质量: 368.4245832
• 单一同位素质量: 368.09947701
• SMILES: c12c(noc1CCN(C2)Cc1scc(C#CCO)c1)c1c(F)cccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H17FN2O2S/c21-18-6-2-1-5-16(18)20-17-12-23(8-7-19(17)25-22-20)11-15-10-14(13-26-15)4-3-9-24/h1-2,5-6,10,13,24H,7-9,11-12H2
• InChIKey: IXFUCWWLHSUJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6997569
• LogD (pH = 7.4): 3.2612352
• Log P: 3.5300026
• 摩尔折射率: 98.2711 cm^3
• 极化性: 38.28848 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.48
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5