1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one

• ChemBase编号: 400468
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: c12c(noc1CCN(C2)C(=O)CCO)c1c(F)cccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C15H15FN2O3/c16-12-4-2-1-3-10(12)15-11-9-18(14(20)6-8-19)7-5-13(11)21-17-15/h1-4,19H,5-9H2
• InChIKey: ZYSNTDPGFWSAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: 3-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8328127
• LogD (pH = 7.4): 0.8328128
• Log P: 0.8328128
• 摩尔折射率: 74.9936 cm^3
• 极化性: 29.104197 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 0.96
• LOG S: -2.14
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3