N-cyclohexyl-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 531174
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)NC1CCCCC1
• InChI: InChI=1S/C17H19FN2O3/c18-12-6-8-14(9-7-12)22-11-16-20-15(10-23-16)17(21)19-13-4-2-1-3-5-13/h6-10,13H,1-5,11H2,(H,19,21)
• InChIKey: FHZDXEDKHJVKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9572446
• LogD (pH = 7.4): 2.95724
• Log P: 2.9572446
• 摩尔折射率: 82.0039 cm^3
• 极化性: 31.312706 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5