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

• ChemBase编号: 765022
• 分子式: C17H14FN3O3
• 平均质量: 327.3097632
• 单一同位素质量: 327.10191954
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H14FN3O3/c18-13-1-3-14(4-2-13)23-11-16-21-15(10-24-16)17(22)20-9-12-5-7-19-8-6-12/h1-8,10H,9,11H2,(H,20,22)
• InChIKey: BQIVNJGPEUBKCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 83.4454 cm^3
• 极化性: 31.534996 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
• Acid pKa: 12.155663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5550909
• LogD (pH = 7.4): 1.6631471
• Log P: 1.6647748

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.92