3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 337807
• 分子式: C20H15F3N2O3
• 平均质量: 388.3399096
• 单一同位素质量: 388.10347701
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(c(cc1)OC)F)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H15F3N2O3/c1-27-18-5-3-12(9-16(18)23)20(26)25-7-6-17-13(10-25)19(24-28-17)11-2-4-14(21)15(22)8-11/h2-5,8-9H,6-7,10H2,1H3
• InChIKey: VGUNXAHDSMFZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• LOG S: -4.67
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.38

JChem

• 摩尔折射率: 96.1585 cm^3
• 极化性: 36.11623 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.394955
• LogD (pH = 7.4): 3.3949552
• Log P: 3.3949552