1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 696917
• 分子式: C17H17ClFNO2
• 平均质量: 321.7737832
• 单一同位素质量: 321.09318469
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1cc(cc(c1)F)Cl
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H17ClFNO2/c1-21-16-4-2-3-5-17(16)22-15-10-20(11-15)9-12-6-13(18)8-14(19)7-12/h2-8,15H,9-11H2,1H3
• InChIKey: LKDOLZXNVAZDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-(3-chloro-5-fluorobenzyl)-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8226264
• LogD (pH = 7.4): 4.0325537
• Log P: 4.03601
• 摩尔折射率: 84.3385 cm^3
• 极化性: 32.82001 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: 3.13
• LOG S: -3.21
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5