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

• ChemBase编号: 711108
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C19H18FN3O3/c1-13(9-14-5-4-8-21-10-14)22-19(24)16-11-26-18(23-16)12-25-17-7-3-2-6-15(17)20/h2-8,10-11,13H,9,12H2,1H3,(H,22,24)
• InChIKey: VTERPULPFBWQPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.279463
• LogD (pH = 7.4): 2.3687067
• Log P: 2.370011
• 摩尔折射率: 92.6192 cm^3
• 极化性: 35.195335 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: 2.31
• LOG S: -4.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7