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

• ChemBase编号: 554458
• 分子式: C18H14F2N2O3
• 平均质量: 344.3121664
• 单一同位素质量: 344.09724876
• SMILES: c12c(noc2CCN(C(=O)c2c(cco2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C18H14F2N2O3/c1-10-5-7-24-17(10)18(23)22-6-4-15-12(9-22)16(21-25-15)11-2-3-13(19)14(20)8-11/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: RENYSWPGQDGAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9835923
• LogD (pH = 7.4): 2.9835925
• Log P: 2.9835925
• 摩尔折射率: 86.911 cm^3
• 极化性: 32.539207 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.5
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2