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

• ChemBase编号: 699574
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(noc2CCN(C(=O)c2c(ncnc2)CCC)C1)c1c(F)cccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O2/c1-2-5-17-14(10-22-12-23-17)20(26)25-9-8-18-15(11-25)19(24-27-18)13-6-3-4-7-16(13)21/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3
• InChIKey: STQQVOBEGGBMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine
• 别名: 3-(2-fluorophenyl)-5-[(4-propylpyrimidin-5-yl)carbonyl]-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): 2.6201708
• LogD (pH = 7.4): 2.6201866
• Log P: 2.6201868
• 摩尔折射率: 99.7462 cm^3
• 极化性: 37.818726 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4