2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 726616
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(CC(=O)N2CCC(Sc3cc(ccc3)C)CC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O2S/c1-13-5-4-6-17(11-13)24-16-7-9-21(10-8-16)19(22)12-18-14(2)20-23-15(18)3/h4-6,11,16H,7-10,12H2,1-3H3
• InChIKey: VAOJASSDSMFXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.690798
• LogD (pH = 7.4): 2.690845
• Log P: 2.6908455
• 摩尔折射率: 99.5839 cm^3
• 极化性: 37.606617 Å^3
• 极化表面积: 46.34 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: 3.44
• LOG S: -4.65
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4