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

• ChemBase编号: 823269
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H16FN3O3/c19-14-1-3-15(4-2-14)24-12-17-22-16(11-25-17)18(23)21-10-7-13-5-8-20-9-6-13/h1-6,8-9,11H,7,10,12H2,(H,21,23)
• InChIKey: PZNAVXZPAYGRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8371409
• LogD (pH = 7.4): 1.9516939
• Log P: 1.953436
• 摩尔折射率: 88.2004 cm^3
• 极化性: 33.36501 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