1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 521349
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: N1(C(=O)Cc2cscc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C17H19NO2S/c1-2-14-5-3-4-6-16(14)20-15-10-18(11-15)17(19)9-13-7-8-21-12-13/h3-8,12,15H,2,9-11H2,1H3
• InChIKey: IRPBBTZQIPQSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(2-ethylphenoxy)-1-(3-thienylacetyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5221274
• LogD (pH = 7.4): 3.5221274
• Log P: 3.5221274
• 摩尔折射率: 83.9826 cm^3
• 极化性: 32.539906 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.29
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5