N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 605848
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(c1c(onc1CC)C)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N(C1CCCCC1)CC(c1ccccc1)O)C
• InChI: InChI=1S/C21H28N2O3/c1-3-18-20(15(2)26-22-18)21(25)23(17-12-8-5-9-13-17)14-19(24)16-10-6-4-7-11-16/h4,6-7,10-11,17,19,24H,3,5,8-9,12-14H2,1-2H3
• InChIKey: VSQZCVDSGUEPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-cyclohexyl-3-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5606527
• LogD (pH = 7.4): 3.5606594
• Log P: 3.5606596
• 摩尔折射率: 102.3292 cm^3
• 极化性: 38.733055 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6