3-(2-methoxyphenoxy)-1-[2-(trifluoromethyl)benzoyl]azetidine

• ChemBase编号: 423449
• 分子式: C18H16F3NO3
• 平均质量: 351.3197496
• 单一同位素质量: 351.10822804
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3NO3/c1-24-15-8-4-5-9-16(15)25-12-10-22(11-12)17(23)13-6-2-3-7-14(13)18(19,20)21/h2-9,12H,10-11H2,1H3
• InChIKey: JCWVONFFWBOQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-[2-(trifluoromethyl)benzoyl]azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-[2-(trifluoromethyl)benzoyl]azetidine
• 别名: 3-(2-methoxyphenoxy)-1-[2-(trifluoromethyl)benzoyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5237072
• LogD (pH = 7.4): 3.5237072
• Log P: 3.5237072
• 摩尔折射率: 85.6201 cm^3
• 极化性: 31.865074 Å^3
• 极化表面积: 38.77 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: 2.51
• LOG S: -3.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5