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

• ChemBase编号: 440333
• 分子式: C22H19FN2O2
• 平均质量: 362.3968632
• 单一同位素质量: 362.14305608
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C#CCO)cc1)c1c(F)cccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C22H19FN2O2/c23-20-6-2-1-5-18(20)22-19-15-25(12-11-21(19)27-24-22)14-17-9-7-16(8-10-17)4-3-13-26/h1-2,5-10,26H,11-15H2
• InChIKey: MGVBCXQJERDIMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7491872
• LogD (pH = 7.4): 3.3298843
• Log P: 3.6171212
• 摩尔折射率: 101.3812 cm^3
• 极化性: 39.627018 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: 3.57
• LOG S: -3.88
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5