N'-(2-ethoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}propanediamide

• ChemBase编号: 570867
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCNc1ncccc1C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-16-9-5-4-8-15(16)23-18(25)13-17(24)20-11-12-22-19-14(2)7-6-10-21-19/h4-10H,3,11-13H2,1-2H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: RJZVFSMJZDYMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 12.164553
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.63091135
• LogD (pH = 7.4): 1.713282
• Log P: 1.8837602
• 摩尔折射率: 102.6764 cm^3
• 极化性: 37.91342 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.61
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 9