1-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 750876
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C14H20N2O2S/c1-11(17)14-6-12(10-19-14)7-15-8-13(9-15)16-2-4-18-5-3-16/h6,10,13H,2-5,7-9H2,1H3
• InChIKey: GSNZQJMEBBNSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(3-morpholin-4-ylazetidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31480303
• LogD (pH = 7.4): 1.0483606
• Log P: 1.0735576
• 摩尔折射率: 76.6882 cm^3
• 极化性: 29.758121 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: 0.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4