5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 486333
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c12c(noc2CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H19FN2O2/c21-15-3-1-2-14(10-15)19-17-11-23(7-6-18(17)25-22-19)20(24)16-9-12-4-5-13(16)8-12/h1-5,10,12-13,16H,6-9,11H2/t12-,13+,16+/m1/s1
• InChIKey: HCFXKRWWOWPNPE-WWGRRREGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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): 2.8303711
• LogD (pH = 7.4): 2.8303723
• Log P: 2.8303723
• 摩尔折射率: 93.6048 cm^3
• 极化性: 35.949196 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: 1.96
• LOG S: -4.34
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2