N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 770722
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)noc(c1)C
• Canonical SMILES: CCSCCN(C(=O)c1noc(c1)C)C1CCCCC1
• InChI: InChI=1S/C15H24N2O2S/c1-3-20-10-9-17(13-7-5-4-6-8-13)15(18)14-11-12(2)19-16-14/h11,13H,3-10H2,1-2H3
• InChIKey: NGUIGJKZTJPJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.065865
• LogD (pH = 7.4): 3.065865
• Log P: 3.065865
• 摩尔折射率: 84.0874 cm^3
• 极化性: 31.678185 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.25
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6