2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 737853
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: N1(C(=O)Cc2sc(nc2C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H17N3OS/c1-10-14(20-11(2)17-10)7-15(19)18-8-12(9-18)13-5-3-4-6-16-13/h3-6,12H,7-9H2,1-2H3
• InChIKey: OKRGETLYYBEKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8682938
• LogD (pH = 7.4): 0.9026922
• Log P: 0.90314823
• 摩尔折射率: 77.7267 cm^3
• 极化性: 30.013432 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -0.7
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3