1-(2,4-difluorobenzoyl)-3-(3-ethylphenoxy)azetidine

• ChemBase编号: 555369
• 分子式: C18H17F2NO2
• 平均质量: 317.3298864
• 单一同位素质量: 317.12273523
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2NO2/c1-2-12-4-3-5-14(8-12)23-15-10-21(11-15)18(22)16-7-6-13(19)9-17(16)20/h3-9,15H,2,10-11H2,1H3
• InChIKey: AIXVKHWTERLVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.046924
• LogD (pH = 7.4): 4.046924
• Log P: 4.046924
• 摩尔折射率: 83.2582 cm^3
• 极化性: 31.203005 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: 2.6
• LOG S: -3.73
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4