2-(4-fluorophenyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)morpholine

• ChemBase编号: 579445
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H17FN2O3/c21-16-8-6-15(7-9-16)19-13-23(10-11-25-19)20(24)17-12-18(26-22-17)14-4-2-1-3-5-14/h1-9,12,19H,10-11,13H2
• InChIKey: SYXOSXBKSHAMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)morpholine
• 别名: 2-(4-fluorophenyl)-4-[(5-phenyl-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.297302
• LogD (pH = 7.4): 3.297302
• Log P: 3.297302
• 摩尔折射率: 94.5872 cm^3
• 极化性: 36.6869 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3