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

• ChemBase编号: 472636
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(noc1CN(C(=O)C(=O)Nc1noc(c1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C17H17N5O4/c1-10-5-4-6-12(7-10)15-19-14(26-21-15)9-22(3)17(24)16(23)18-13-8-11(2)25-20-13/h4-8H,9H2,1-3H3,(H,18,20,23)
• InChIKey: GWUDSFKFZOLEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide
• IUPAC传统名: N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide
• 别名: N-methyl-N'-(5-methylisoxazol-3-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide

理论计算性质

JChem

• 极化表面积: 114.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.258225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6661637
• LogD (pH = 7.4): 2.6655905
• Log P: 2.666171
• 摩尔折射率: 106.2447 cm^3
• 极化性: 34.686188 Å^3

Provided by Chembridge

• 极化表面积: 114.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.44