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

• ChemBase编号: 622169
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: N1(C(=O)CSCc2c(C)cccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CSCc1ccccc1C
• InChI: InChI=1S/C18H20N2OS/c1-14-5-2-3-6-16(14)12-22-13-18(21)20-10-17(11-20)15-7-4-8-19-9-15/h2-9,17H,10-13H2,1H3
• InChIKey: WGQMZZDEPAWNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 3-(1-{[(2-methylbenzyl)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): 2.3640223
• LogD (pH = 7.4): 2.4474409
• Log P: 2.4486449
• 摩尔折射率: 91.6934 cm^3
• 极化性: 35.38572 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: 2.71
• LOG S: -2.49
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5