N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanediamide

• ChemBase编号: 445816
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(onc(c1)C)CN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-5-6-15(12(2)7-11)18-16(21)9-17(22)20(4)10-14-8-13(3)19-23-14/h5-8H,9-10H2,1-4H3,(H,18,21)
• InChIKey: RAFBYLNDUCHXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.170715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9108224
• LogD (pH = 7.4): 1.910826
• Log P: 1.9108267
• 摩尔折射率: 89.4867 cm^3
• 极化性: 32.830193 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5