3-(2-ethylphenoxy)-1-(2-fluoro-4-methylbenzoyl)azetidine

• ChemBase编号: 379462
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C19H20FNO2/c1-3-14-6-4-5-7-18(14)23-15-11-21(12-15)19(22)16-9-8-13(2)10-17(16)20/h4-10,15H,3,11-12H2,1-2H3
• InChIKey: QHCYXIQJMPABAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-1-(2-fluoro-4-methylbenzoyl)azetidine
• IUPAC传统名: 3-(2-ethylphenoxy)-1-(2-fluoro-4-methylbenzoyl)azetidine
• 别名: 3-(2-ethylphenoxy)-1-(2-fluoro-4-methylbenzoyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4176435
• LogD (pH = 7.4): 4.4176435
• Log P: 4.4176435
• 摩尔折射率: 88.083 cm^3
• 极化性: 33.25476 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.88
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4