4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole

• ChemBase编号: 588027
• 分子式: C20H16F2N2O4
• 平均质量: 386.3488464
• 单一同位素质量: 386.10781344
• SMILES: c1(C(=O)N2CC(C2)Oc2c(F)cccc2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H16F2N2O4/c21-13-4-3-5-14(8-13)26-12-19-23-17(11-27-19)20(25)24-9-15(10-24)28-18-7-2-1-6-16(18)22/h1-8,11,15H,9-10,12H2
• InChIKey: HUIHGWZLQJWZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole
• 别名: 4-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-2-[(3-fluorophenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.056644
• LogD (pH = 7.4): 3.056644
• Log P: 3.056644
• 摩尔折射率: 94.3562 cm^3
• 极化性: 35.81902 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.02
• LOG S: -2.89
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6