1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase编号: 683407
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c12c(noc2CCN(C(=O)C(C(C)C)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)O)C
• InChI: InChI=1S/C17H18F2N2O3/c1-9(2)16(22)17(23)21-6-5-14-11(8-21)15(20-24-14)10-3-4-12(18)13(19)7-10/h3-4,7,9,16,22H,5-6,8H2,1-2H3
• InChIKey: YCEDDKUBYKDQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• 别名: 1-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-methyl-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 12.945577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1947613
• LogD (pH = 7.4): 2.1947603
• Log P: 2.1947615
• 摩尔折射率: 84.0001 cm^3
• 极化性: 32.492638 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: 1.43
• LOG S: -2.87
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3