1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 832700
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C19H24N2O2S/c1-4-16-18(14(3)23-20-16)19(22)21-11-9-15(10-12-21)24-17-8-6-5-7-13(17)2/h5-8,15H,4,9-12H2,1-3H3
• InChIKey: HRAAQKVQAPCFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.411209
• LogD (pH = 7.4): 3.411216
• Log P: 3.411216
• 摩尔折射率: 100.1594 cm^3
• 极化性: 37.399742 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: 2.97
• LOG S: -4.25
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4