3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-5-phenyl-1,2-oxazole

• ChemBase编号: 839700
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(C(=O)N2CC(C2)OCc2c(F)cccc2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C20H17FN2O3/c21-17-9-5-4-8-15(17)13-25-16-11-23(12-16)20(24)18-10-19(26-22-18)14-6-2-1-3-7-14/h1-10,16H,11-13H2
• InChIKey: XVDXMAOSBRJCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-5-phenyl-1,2-oxazole
• 别名: 3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-5-phenylisoxazole

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: 36.68735 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5