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

• ChemBase编号: 616517
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C18H16FN3O3/c1-12-8-20-6-5-13(12)9-21-18(23)16-10-25-17(22-16)11-24-15-4-2-3-14(19)7-15/h2-8,10H,9,11H2,1H3,(H,21,23)
• InChIKey: STNAYWHBZHTKSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.167075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9024595
• LogD (pH = 7.4): 2.1728292
• Log P: 2.1781962
• 摩尔折射率: 88.4866 cm^3
• 极化性: 33.290394 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6