1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 644858
• 分子式: C17H17ClFNO2
• 平均质量: 321.7737832
• 单一同位素质量: 321.09318469
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFNO2/c1-21-14-3-2-4-15(8-14)22-16-10-20(11-16)9-12-5-6-13(19)7-17(12)18/h2-8,16H,9-11H2,1H3
• InChIKey: UOLNEGIBAGFIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• 别名: 1-(2-chloro-4-fluorobenzyl)-3-(3-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7800996
• LogD (pH = 7.4): 4.031642
• Log P: 4.03601
• 摩尔折射率: 84.3385 cm^3
• 极化性: 32.822437 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.19
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5