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

• ChemBase编号: 378094
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H21FN2O4/c19-13-5-4-6-14(9-13)24-11-16-21-15(10-25-16)17(22)20-12-18(23)7-2-1-3-8-18/h4-6,9-10,23H,1-3,7-8,11-12H2,(H,20,22)
• InChIKey: TZKIHRGKZAFBDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.178472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1909113
• LogD (pH = 7.4): 2.1909049
• Log P: 2.1909113
• 摩尔折射率: 88.1858 cm^3
• 极化性: 33.81015 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 3.06
• LOG S: -4.55
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6