N,N'-bis(3,4-dimethylphenyl)propanediamide

• ChemBase编号: 229180
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N2O2/c1-12-5-7-16(9-14(12)3)20-18(22)11-19(23)21-17-8-6-13(2)15(4)10-17/h5-10H,11H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: FPKMDVFAXRQSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis(3,4-dimethylphenyl)propanediamide
• IUPAC传统名: N,N'-bis(3,4-dimethylphenyl)propanediamide
• 别名: N,N'-Bis-(3,4-dimethyl-phenyl)-malonamide

登记号

• MDL号: MFCD03965859
• PubChem SID: 164285090
• PubChem CID: 228389

理论计算性质

• Acid pKa: 13.525747
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.591172
• LogD (pH = 7.4): 4.5911717
• Log P: 4.591172
• 摩尔折射率: 95.7072 cm^3
• 极化性: 34.89833 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.961

产品相关信息

• 纯度: 95%