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

• ChemBase编号: 777741
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c12c(noc1CCN(C2)C(=O)COC)c1cc(c(cc1)F)F
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O3/c1-21-8-14(20)19-5-4-13-10(7-19)15(18-22-13)9-2-3-11(16)12(17)6-9/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: SCTJFNLILYSDDW-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-methoxyethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methoxyethanone
• 别名: 3-(3,4-difluorophenyl)-5-(methoxyacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.787815
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3816283
• LogD (pH = 7.4): 1.3816285
• Log P: 1.3816285
• 摩尔折射率: 75.2618 cm^3
• 极化性: 28.911999 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.06
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2