3-(3-methoxyphenoxy)-1-[4-(trifluoromethyl)benzoyl]azetidine

• ChemBase编号: 395411
• 分子式: C18H16F3NO3
• 平均质量: 351.3197496
• 单一同位素质量: 351.10822804
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3NO3/c1-24-14-3-2-4-15(9-14)25-16-10-22(11-16)17(23)12-5-7-13(8-6-12)18(19,20)21/h2-9,16H,10-11H2,1H3
• InChIKey: LIXAEYPNKXURGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-1-[4-(trifluoromethyl)benzoyl]azetidine
• IUPAC传统名: 3-(3-methoxyphenoxy)-1-[4-(trifluoromethyl)benzoyl]azetidine
• 别名: 3-(3-methoxyphenoxy)-1-[4-(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: 31.86242 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: 2.49
• LOG S: -3.89
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5