3-(4-fluorophenoxy)-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}azetidine

• ChemBase编号: 757110
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: s1c(ccc1CN1CC(C1)Oc1ccc(F)cc1)C1OCCCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H22FNO2S/c20-14-4-6-15(7-5-14)23-16-11-21(12-16)13-17-8-9-19(24-17)18-3-1-2-10-22-18/h4-9,16,18H,1-3,10-13H2
• InChIKey: CKNPOWBBLIMRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxy)-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}azetidine
• IUPAC传统名: 3-(4-fluorophenoxy)-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}azetidine
• 别名: 3-(4-fluorophenoxy)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4794953
• LogD (pH = 7.4): 4.380407
• Log P: 4.420867
• 摩尔折射率: 93.1238 cm^3
• 极化性: 36.251038 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: 3.44
• LOG S: -3.66
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5