2-(4-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 454032
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O3/c1-2-16(13-7-9-21-10-8-13)23-19(24)17-11-26-18(22-17)12-25-15-5-3-14(20)4-6-15/h3-11,16H,2,12H2,1H3,(H,23,24)
• InChIKey: UPTUGVNOBXXWJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.277498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4956713
• LogD (pH = 7.4): 2.6022718
• Log P: 2.6038723
• 摩尔折射率: 92.3882 cm^3
• 极化性: 35.192345 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.91
• LOG S: -4.22
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6