N-[5-(diethylamino)pentan-2-yl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 538665
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(CC(=O)NC(CCCN(CC)CC)C)Nc1ccc(cc1)C
• Canonical SMILES: CCN(CCCC(NC(=O)CC(=O)Nc1ccc(cc1)C)C)CC
• InChI: InChI=1S/C19H31N3O2/c1-5-22(6-2)13-7-8-16(4)20-18(23)14-19(24)21-17-11-9-15(3)10-12-17/h9-12,16H,5-8,13-14H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: GWHHURRBKYAKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(diethylamino)pentan-2-yl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[5-(diethylamino)pentan-2-yl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[4-(diethylamino)-1-methylbutyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.210587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70252776
• LogD (pH = 7.4): 0.18850693
• Log P: 2.7594974
• 摩尔折射率: 100.4703 cm^3
• 极化性: 38.123375 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 10