1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 394629
• 分子式: C18H19F2NO3
• 平均质量: 335.3451664
• 单一同位素质量: 335.13329991
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H19F2NO3/c1-22-16-4-2-3-5-17(16)23-15-11-21(12-15)10-13-6-8-14(9-7-13)24-18(19)20/h2-9,15,18H,10-12H2,1H3
• InChIKey: YLLVOZFZJHCEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyphenoxy)azetidine
• 别名: 1-[4-(difluoromethoxy)benzyl]-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.266351
• LogD (pH = 7.4): 4.030797
• Log P: 4.05835
• 摩尔折射率: 85.7894 cm^3
• 极化性: 33.232384 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.22
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7