1-[(3,4-difluorophenyl)methyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 722463
• 分子式: C17H17F2NO2
• 平均质量: 305.3191864
• 单一同位素质量: 305.12273523
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2NO2/c1-21-16-4-2-3-5-17(16)22-13-10-20(11-13)9-12-6-7-14(18)15(19)8-12/h2-8,13H,9-11H2,1H3
• InChIKey: PSJVCDLVAYGDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-(3,4-difluorobenzyl)-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): 3.318851
• LogD (pH = 7.4): 3.5703015
• Log P: 3.574667
• 摩尔折射率: 79.7501 cm^3
• 极化性: 30.620363 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: 2.94
• LOG S: -2.93
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5