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

• ChemBase编号: 761902
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(ncc1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H20FN3O2/c1-2-4-17-12-15(7-9-23-17)21(26)25-10-8-19-18(13-25)20(24-27-19)14-5-3-6-16(22)11-14/h3,5-7,9,11-12H,2,4,8,10,13H2,1H3
• InChIKey: ZXDUGIUDQIPGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propylpyridine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propylpyridine
• 别名: 3-(3-fluorophenyl)-5-(2-propylisonicotinoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.316891
• LogD (pH = 7.4): 3.3259084
• Log P: 3.3260248
• 摩尔折射率: 100.925 cm^3
• 极化性: 38.6849 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.63
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4