N-ethyl-2-(3-fluorophenoxymethyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 353774
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C19H18FN3O3/c1-2-23(11-14-6-8-21-9-7-14)19(24)17-12-26-18(22-17)13-25-16-5-3-4-15(20)10-16/h3-10,12H,2,11,13H2,1H3
• InChIKey: BQHXGSSEGFUBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-fluorophenoxymethyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(3-fluorophenoxymethyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(3-fluorophenoxy)methyl]-N-(4-pyridinylmethyl)-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): 2.1356583
• LogD (pH = 7.4): 2.2436392
• Log P: 2.2452588
• 摩尔折射率: 93.0907 cm^3
• 极化性: 35.19281 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.89
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6