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

• ChemBase编号: 653338
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c12c(noc2CCN(C(=O)c2cc(no2)CC(C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F)C
• InChI: InChI=1S/C20H20FN3O3/c1-12(2)9-13-10-18(27-22-13)20(25)24-8-7-17-15(11-24)19(23-26-17)14-5-3-4-6-16(14)21/h3-6,10,12H,7-9,11H2,1-2H3
• InChIKey: RXKWJAUYXJWHNB-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]-3-(2-methylpropyl)-1,2-oxazole
• IUPAC传统名: 5-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1,2-oxazole
• 别名: 3-(2-fluorophenyl)-5-[(3-isobutylisoxazol-5-yl)carbonyl]-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): 3.115262
• LogD (pH = 7.4): 3.1152627
• Log P: 3.1152627
• 摩尔折射率: 98.95 cm^3
• 极化性: 37.457638 Å^3
• 极化表面积: 72.37 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: 1.82
• LOG S: -3.45
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4