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

• ChemBase编号: 315950
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O3/c1-13-5-4-8-22-17(13)9-14(2)23-20(25)18-11-27-19(24-18)12-26-16-7-3-6-15(21)10-16/h3-8,10-11,14H,9,12H2,1-2H3,(H,23,25)
• InChIKey: KBEUAZDBBNFKMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.335445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7839735
• LogD (pH = 7.4): 2.9113357
• Log P: 2.913256
• 摩尔折射率: 97.0826 cm^3
• 极化性: 36.953026 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: 2.96
• LOG S: -4.87
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7