N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}ethanediamide

• ChemBase编号: 723670
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C(=O)Nc1noc(c1)C)CC
• Canonical SMILES: CCN(C(=O)C(=O)Nc1noc(c1)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H21N5O4/c1-5-20(8-12-16-13(24-19-12)6-9(2)3)15(22)14(21)17-11-7-10(4)23-18-11/h7,9H,5-6,8H2,1-4H3,(H,17,18,21)
• InChIKey: FEKLFFTZZXRKOE-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-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}ethanediamide
• IUPAC传统名: N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}ethanediamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.25756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.049941
• LogD (pH = 7.4): 2.0493672
• Log P: 2.0499487
• 摩尔折射率: 88.9419 cm^3
• 极化性: 31.853167 Å^3
• 极化表面积: 114.36 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: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.0
• 极化表面积: 114.36 Å^2
• 可自由旋转的化学键: 7