2-ethyl-N-(2-hydroxyethyl)-4-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 862179
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(nc(o1)CC)C)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1oc(nc1C)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-3-16-19-14(2)17(23-16)18(22)20(12-13-21)11-7-10-15-8-5-4-6-9-15/h4-10,21H,3,11-13H2,1-2H3/b10-7+
• InChIKey: OJHHZTCCMHMRCQ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(2-hydroxyethyl)-4-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-hydroxyethyl)-4-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(2-hydroxyethyl)-4-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7323875
• LogD (pH = 7.4): 1.7323883
• Log P: 1.7323883
• 摩尔折射率: 90.3993 cm^3
• 极化性: 33.777615 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.2
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7