2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 452226
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Cc1csc(n1)C
• InChI: InChI=1S/C14H15N3OS/c1-10-16-12(9-19-10)6-14(18)17-7-11(8-17)13-4-2-3-5-15-13/h2-5,9,11H,6-8H2,1H3
• InChIKey: QZTVLRGPMUBESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 2-{1-[(2-methyl-1,3-thiazol-4-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): 0.9908574
• LogD (pH = 7.4): 1.0247395
• Log P: 1.0251889
• 摩尔折射率: 72.9791 cm^3
• 极化性: 28.258017 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: 0.36
• LOG S: -0.2
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3