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

• ChemBase编号: 663363
• 分子式: C17H17F2NO2
• 平均质量: 305.3191864
• 单一同位素质量: 305.12273523
• SMILES: N1(Cc2c(c(F)ccc2)F)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H17F2NO2/c1-21-13-5-3-6-14(8-13)22-15-10-20(11-15)9-12-4-2-7-16(18)17(12)19/h2-8,15H,9-11H2,1H3
• InChIKey: PTVCCCLXBRBBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• 别名: 1-(2,3-difluorobenzyl)-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): 3.337892
• LogD (pH = 7.4): 3.5707204
• Log P: 3.574667
• 摩尔折射率: 79.7501 cm^3
• 极化性: 30.618755 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: 2.92
• LOG S: -2.91
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5