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

• ChemBase编号: 710973
• 分子式: C17H14FN3O3
• 平均质量: 327.3097632
• 单一同位素质量: 327.10191954
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H14FN3O3/c18-13-4-1-5-14(7-13)23-11-16-21-15(10-24-16)17(22)20-9-12-3-2-6-19-8-12/h1-8,10H,9,11H2,(H,20,22)
• InChIKey: KZYMERIZOIOLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.535408 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: 12.130509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5922472
• LogD (pH = 7.4): 1.6637541
• Log P: 1.6647748
• 摩尔折射率: 83.4454 cm^3

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