N-[(4-fluorophenyl)methyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 541964
• 分子式: C22H18FN3O3
• 平均质量: 391.3950232
• 单一同位素质量: 391.13321967
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H18FN3O3/c1-26(12-15-7-9-17(23)10-8-15)22(27)18-13-29-20(25-18)14-28-19-6-2-4-16-5-3-11-24-21(16)19/h2-11,13H,12,14H2,1H3
• InChIKey: KDOWNASMOFVJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-N-methyl-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2628534
• LogD (pH = 7.4): 3.2637663
• Log P: 3.263778
• 摩尔折射率: 104.4203 cm^3
• 极化性: 40.806744 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6