1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 753291
• 分子式: C14H18FNO3S
• 平均质量: 299.3610232
• 单一同位素质量: 299.09914266
• SMILES: N1(C(=O)C(CCSC)O)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CSCCC(C(=O)N1CC(C1)Oc1ccc(cc1)F)O
• InChI: InChI=1S/C14H18FNO3S/c1-20-7-6-13(17)14(18)16-8-12(9-16)19-11-4-2-10(15)3-5-11/h2-5,12-13,17H,6-9H2,1H3
• InChIKey: OYPJCOAYGXGGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.143248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.495002
• LogD (pH = 7.4): 1.4950013
• Log P: 1.495002
• 摩尔折射率: 76.0139 cm^3
• 极化性: 29.618206 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.74
• LOG S: -2.87
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6