N'-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(2-methylphenoxy)ethyl]ethanediamide

• ChemBase编号: 719582
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(C(=O)N(CCOc1c(C)cccc1)CC)Nc1noc(c1)C
• Canonical SMILES: CCN(C(=O)C(=O)Nc1noc(c1)C)CCOc1ccccc1C
• InChI: InChI=1S/C17H21N3O4/c1-4-20(9-10-23-14-8-6-5-7-12(14)2)17(22)16(21)18-15-11-13(3)24-19-15/h5-8,11H,4,9-10H2,1-3H3,(H,18,19,21)
• InChIKey: WZXISZADDYRDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(2-methylphenoxy)ethyl]ethanediamide
• IUPAC传统名: N'-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(2-methylphenoxy)ethyl]ethanediamide
• 别名: N-ethyl-N'-(5-methylisoxazol-3-yl)-N-[2-(2-methylphenoxy)ethyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.258717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4837956
• LogD (pH = 7.4): 2.4832323
• Log P: 2.483803
• 摩尔折射率: 91.5787 cm^3
• 极化性: 33.62068 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7