N-cyclohexyl-2-ethyl-N-[2-(ethylsulfanyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 757427
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)c(nc(o1)CC)C
• Canonical SMILES: CCSCCN(C(=O)c1oc(nc1C)CC)C1CCCCC1
• InChI: InChI=1S/C17H28N2O2S/c1-4-15-18-13(3)16(21-15)17(20)19(11-12-22-5-2)14-9-7-6-8-10-14/h14H,4-12H2,1-3H3
• InChIKey: ZURIPLKSVAXEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-ethyl-N-[2-(ethylsulfanyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-ethyl-N-[2-(ethylsulfanyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-cyclohexyl-2-ethyl-N-[2-(ethylthio)ethyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9327705
• LogD (pH = 7.4): 2.9327712
• Log P: 2.9327712
• 摩尔折射率: 92.1137 cm^3
• 极化性: 35.27439 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.47
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7