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

• ChemBase编号: 582673
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: c12c(noc1CCN(C2)CC1CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC1CCC1
• InChI: InChI=1S/C17H19FN2O/c18-14-6-2-5-13(9-14)17-15-11-20(10-12-3-1-4-12)8-7-16(15)21-19-17/h2,5-6,9,12H,1,3-4,7-8,10-11H2
• InChIKey: APNAAQLIZRFMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclobutylmethyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclobutylmethyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclobutylmethyl)-3-(3-fluorophenyl)-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): 0.3455732
• LogD (pH = 7.4): 2.0322971
• Log P: 3.4112997
• 摩尔折射率: 80.8638 cm^3
• 极化性: 31.63054 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.86
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3