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

• ChemBase编号: 828006
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(onc(c1)CC)CN(C(=O)CC(=O)Nc1c(C)cccc1)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-4-13-9-14(23-19-13)11-20(3)17(22)10-16(21)18-15-8-6-5-7-12(15)2/h5-9H,4,10-11H2,1-3H3,(H,18,21)
• InChIKey: LRSUCZZNRHPOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.13046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0979378
• LogD (pH = 7.4): 2.0979404
• Log P: 2.0979412
• 摩尔折射率: 89.0724 cm^3
• 极化性: 32.90544 Å^3
• 极化表面积: 75.44 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: 0.97
• LOG S: -2.33
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6