3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-phenyl-1,2-oxazole

• ChemBase编号: 594291
• 分子式: C19H15FN2O2
• 平均质量: 322.3330032
• 单一同位素质量: 322.11175595
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)noc(c1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H15FN2O2/c20-15-8-6-13(7-9-15)17-10-11-22(17)19(23)16-12-18(24-21-16)14-4-2-1-3-5-14/h1-9,12,17H,10-11H2
• InChIKey: BXWUSUFPQHEVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-phenyl-1,2-oxazole
• 别名: 3-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-5-phenylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4042373
• LogD (pH = 7.4): 3.4042373
• Log P: 3.4042373
• 摩尔折射率: 88.4091 cm^3
• 极化性: 34.145046 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.08
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3