N'-(3,5-dimethylphenyl)-N-(1-ethoxy-2-methylpropan-2-yl)propanediamide

• ChemBase编号: 384007
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(CC(=O)NC(COCC)(C)C)Nc1cc(cc(c1)C)C
• Canonical SMILES: CCOCC(NC(=O)CC(=O)Nc1cc(C)cc(c1)C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-6-22-11-17(4,5)19-16(21)10-15(20)18-14-8-12(2)7-13(3)9-14/h7-9H,6,10-11H2,1-5H3,(H,18,20)(H,19,21)
• InChIKey: SBSCBFAIRQUSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-(1-ethoxy-2-methylpropan-2-yl)propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-(1-ethoxy-2-methylpropan-2-yl)propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-(2-ethoxy-1,1-dimethylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.121722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.553745
• LogD (pH = 7.4): 2.553744
• Log P: 2.553745
• 摩尔折射率: 88.9155 cm^3
• 极化性: 33.531204 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.77
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7