3-(3-methoxyphenoxy)-1-(3,3,3-trifluoro-2-methylpropyl)azetidine

• ChemBase编号: 735852
• 分子式: C14H18F3NO2
• 平均质量: 289.2934296
• 单一同位素质量: 289.12896348
• SMILES: C(C(CN1CC(C1)Oc1cc(OC)ccc1)C)(F)(F)F
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)CC(C(F)(F)F)C
• InChI: InChI=1S/C14H18F3NO2/c1-10(14(15,16)17)7-18-8-13(9-18)20-12-5-3-4-11(6-12)19-2/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: NDVUVSIHBWHASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-1-(3,3,3-trifluoro-2-methylpropyl)azetidine
• IUPAC传统名: 3-(3-methoxyphenoxy)-1-(3,3,3-trifluoro-2-methylpropyl)azetidine
• 别名: 3-(3-methoxyphenoxy)-1-(3,3,3-trifluoro-2-methylpropyl)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1513424
• LogD (pH = 7.4): 2.9330826
• Log P: 2.962022
• 摩尔折射率: 69.2298 cm^3
• 极化性: 26.476805 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.8
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6