N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 704905
• 分子式: C17H15FN4O4
• 平均质量: 358.3238032
• 单一同位素质量: 358.1077332
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1nc(on1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H15FN4O4/c18-11-3-5-12(6-4-11)24-9-15-20-13(8-25-15)16(23)19-7-14-21-17(26-22-14)10-1-2-10/h3-6,8,10H,1-2,7,9H2,(H,19,23)
• InChIKey: IQEYYYUMYDYDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8542185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.156687
• LogD (pH = 7.4): 2.1566732
• Log P: 2.1566873
• 摩尔折射率: 87.569 cm^3
• 极化性: 32.419434 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7