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

• ChemBase编号: 389391
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O/c1-11-6-7-16(20-19-11)22-9-8-15-13(10-22)17(21-23-15)12-4-2-3-5-14(12)18/h2-7H,8-10H2,1H3
• InChIKey: SHUDDSCMQZILGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• 别名: 3-(2-fluorophenyl)-5-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.575118
• LogD (pH = 7.4): 2.605261
• Log P: 2.6056592
• 摩尔折射率: 87.4307 cm^3
• 极化性: 32.35381 Å^3
• 极化表面积: 55.05 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: 2.12
• LOG S: -3.27
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2