N-[2-(4-fluorophenyl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 503847
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c18-14-3-1-13(2-4-14)5-6-19-17(22)16-11-15(24-20-16)12-21-7-9-23-10-8-21/h1-4,11H,5-10,12H2,(H,19,22)
• InChIKey: CSEFAAKTLHYDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4257842
• LogD (pH = 7.4): 1.5940568
• Log P: 1.5966916
• 摩尔折射率: 88.1818 cm^3
• 极化性: 32.86123 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.63
• LOG S: -2.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6