3-(3-fluorophenyl)-5-{spiro[2.4]heptane-1-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 538421
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c12c(noc2CCN(C(=O)C2C3(C2)CCCC3)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C20H21FN2O2/c21-14-5-3-4-13(10-14)18-15-12-23(9-6-17(15)25-22-18)19(24)16-11-20(16)7-1-2-8-20/h3-5,10,16H,1-2,6-9,11-12H2
• InChIKey: AZUOACAHHHTMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{spiro[2.4]heptane-1-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-{spiro[2.4]heptane-1-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-(spiro[2.4]hept-1-ylcarbonyl)-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): 3.2053208
• LogD (pH = 7.4): 3.205322
• Log P: 3.205322
• 摩尔折射率: 92.4147 cm^3
• 极化性: 36.19259 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.34
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2