2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 701055
• 分子式: C17H17ClN2OS
• 平均质量: 332.84768
• 单一同位素质量: 332.07501185
• SMILES: N1(CC(C1)c1ncccc1)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2OS/c18-15-6-2-1-5-13(15)11-22-12-17(21)20-9-14(10-20)16-7-3-4-8-19-16/h1-8,14H,9-12H2
• InChIKey: IOMSLRGIVMIDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 2-(1-{[(2-chlorobenzyl)thio]acetyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8284814
• LogD (pH = 7.4): 2.8610234
• Log P: 2.8614557
• 摩尔折射率: 90.9269 cm^3
• 极化性: 35.47962 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.76
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5