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

• ChemBase编号: 610602
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)C(=O)c1ccccc1SC)C
• InChI: InChI=1S/C20H24N2O3S/c1-4-17-21-13(2)19(25-17)20(24)22-11-7-8-14(12-22)18(23)15-9-5-6-10-16(15)26-3/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3
• InChIKey: MFCAKHDGPLJCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-yl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.084627
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6995752
• LogD (pH = 7.4): 2.6995757
• Log P: 2.699576
• 摩尔折射率: 103.9797 cm^3
• 极化性: 39.38789 Å^3
• 极化表面积: 63.41 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 63.41 Å^2