N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 593190
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H21N3O3/c25-21(23-17-10-13-6-7-15(17)9-13)18-11-16(27-24-18)12-26-19-5-1-3-14-4-2-8-22-20(14)19/h1-5,8,11,13,15,17H,6-7,9-10,12H2,(H,23,25)/t13-,15+,17-/m1/s1
• InChIKey: FNBYYRNDZQEAOC-UKPHBRMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.298446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9844515
• LogD (pH = 7.4): 2.9853668
• Log P: 2.9853835
• 摩尔折射率: 99.6089 cm^3
• 极化性: 39.310616 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.48
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5