1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 341253
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)CSCCC)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CCCSCC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C15H21NO2S/c1-3-8-19-11-15(17)16-9-13(10-16)18-14-7-5-4-6-12(14)2/h4-7,13H,3,8-11H2,1-2H3
• InChIKey: QIHWGEVLYVYCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(propylsulfanyl)ethanone
• 别名: 3-(2-methylphenoxy)-1-[(propylthio)acetyl]azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.851904
• LogD (pH = 7.4): 2.851904
• Log P: 2.851904
• 摩尔折射率: 79.3559 cm^3
• 极化性: 31.044886 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.95
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6