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

• ChemBase编号: 640657
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H19N3O5/c1-24-16-10-25-8-13(16)22-19(23)14-9-27-17(21-14)11-26-15-6-2-4-12-5-3-7-20-18(12)15/h2-7,9,13,16H,8,10-11H2,1H3,(H,22,23)/t13-,16-/m0/s1
• InChIKey: KLXQSKHOYDJJAL-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.274844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0260603
• LogD (pH = 7.4): 1.0269682
• Log P: 1.026985
• 摩尔折射率: 94.153 cm^3
• 极化性: 37.77021 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.52
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6