3-(2-fluorophenyl)-5-{spiro[2.5]octane-1-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 827443
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c12c(noc2CCN(C(=O)C2C3(C2)CCCCC3)C1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CC21CCCCC2)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c22-17-7-3-2-6-14(17)19-15-13-24(11-8-18(15)26-23-19)20(25)16-12-21(16)9-4-1-5-10-21/h2-3,6-7,16H,1,4-5,8-13H2
• InChIKey: ACIVVMLALMZXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-{spiro[2.5]octane-1-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-{spiro[2.5]octane-1-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(spiro[2.5]oct-1-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6498895
• LogD (pH = 7.4): 3.6498907
• Log P: 3.6498907
• 摩尔折射率: 97.0157 cm^3
• 极化性: 38.03755 Å^3

Provided by Chembridge

• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.46