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

• ChemBase编号: 365389
• 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)NCCc1cnccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H16FN3O3/c19-14-4-1-5-15(9-14)24-12-17-22-16(11-25-17)18(23)21-8-6-13-3-2-7-20-10-13/h1-5,7,9-11H,6,8,12H2,(H,21,23)
• InChIKey: LAWUCAIOTQZOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8625447
• LogD (pH = 7.4): 1.9521246
• Log P: 1.953436
• 摩尔折射率: 88.2004 cm^3
• 极化性: 33.36533 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: 2.2
• LOG S: -4.41
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7