1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine

• ChemBase编号: 331912
• 分子式: C18H17ClFNO2
• 平均质量: 333.7844832
• 单一同位素质量: 333.09318469
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H17ClFNO2/c1-2-12-5-3-4-6-17(12)23-16-10-21(11-16)18(22)13-7-14(19)9-15(20)8-13/h3-9,16H,2,10-11H2,1H3
• InChIKey: BZSINQGATMYABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine
• 别名: 1-(3-chloro-5-fluorobenzoyl)-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): 4.5082664
• LogD (pH = 7.4): 4.5082664
• Log P: 4.5082664
• 摩尔折射率: 87.8466 cm^3
• 极化性: 33.397003 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: 3.32
• LOG S: -4.47
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4