8-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 526368
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H19N3O3/c24-20(23-11-13-6-7-15(23)9-13)17-10-16(26-22-17)12-25-18-5-1-3-14-4-2-8-21-19(14)18/h1-5,8,10,13,15H,6-7,9,11-12H2/t13-,15-/m0/s1
• InChIKey: LEKOUQYMNWGNMY-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 8-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 8-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-5-isoxazolyl}methoxy)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.466733
• LogD (pH = 7.4): 2.467653
• Log P: 2.4676647
• 摩尔折射率: 95.4266 cm^3
• 极化性: 37.47007 Å^3
• 极化表面积: 68.46 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: 2.0
• LOG S: -3.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4