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

• ChemBase编号: 389568
• 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)NCCc1ncccc1C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C19H18FN3O3/c1-13-3-2-9-21-16(13)8-10-22-19(24)17-11-26-18(23-17)12-25-15-6-4-14(20)5-7-15/h2-7,9,11H,8,10,12H2,1H3,(H,22,24)
• InChIKey: YJGZSFWMKXFDHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3655052
• LogD (pH = 7.4): 2.4947264
• Log P: 2.4966807
• 摩尔折射率: 92.6638 cm^3
• 极化性: 35.122055 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: 2.65
• LOG S: -4.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7