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

• ChemBase编号: 713732
• 分子式: C18H17F2NO2
• 平均质量: 317.3298864
• 单一同位素质量: 317.12273523
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C18H17F2NO2/c1-2-12-6-3-4-9-16(12)23-13-10-21(11-13)18(22)14-7-5-8-15(19)17(14)20/h3-9,13H,2,10-11H2,1H3
• InChIKey: XXTRYAJUSPCYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluorobenzoyl)-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-(2,3-difluorobenzoyl)-3-(2-ethylphenoxy)azetidine
• 别名: 1-(2,3-difluorobenzoyl)-3-(2-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: 31.20244 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: 2.5
• LOG S: -3.65
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4