2-(5-acetylthiophen-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 547542
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H16N2O2S/c1-11(19)15-6-12(10-21-15)7-16(20)18-8-13(9-18)14-4-2-3-5-17-14/h2-6,10,13H,7-9H2,1H3
• InChIKey: XHGDGNNDMPHATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 1-{4-[2-oxo-2-(3-pyridin-2-ylazetidin-1-yl)ethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2950357
• LogD (pH = 7.4): 1.3275777
• Log P: 1.32801
• 摩尔折射率: 80.9947 cm^3
• 极化性: 31.125397 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.53
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4