2-(3-fluorophenoxymethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 425639
• 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)NC(c1ncccc1C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1ncccc1C)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-5-4-8-21-18(12)13(2)22-19(24)16-10-26-17(23-16)11-25-15-7-3-6-14(20)9-15/h3-10,13H,11H2,1-2H3,(H,22,24)
• InChIKey: BINSAQHDIIILEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.780489
• LogD (pH = 7.4): 2.827786
• Log P: 2.8284323
• 摩尔折射率: 92.4583 cm^3
• 极化性: 35.12049 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.56
• LOG S: -1.82
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6