N-(2-ethoxyphenyl)-N'-methyl-N'-[1-(pyridin-3-yl)propyl]propanediamide

• ChemBase编号: 548252
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C20H25N3O3/c1-4-17(15-9-8-12-21-14-15)23(3)20(25)13-19(24)22-16-10-6-7-11-18(16)26-5-2/h6-12,14,17H,4-5,13H2,1-3H3,(H,22,24)
• InChIKey: GXDUECFRGGPGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-N'-methyl-N'-[1-(pyridin-3-yl)propyl]propanediamide
• IUPAC传统名: N-(2-ethoxyphenyl)-N'-methyl-N'-[1-(pyridin-3-yl)propyl]propanediamide
• 别名: N'-(2-ethoxyphenyl)-N-methyl-N-(1-pyridin-3-ylpropyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.158359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.320013
• LogD (pH = 7.4): 2.3876684
• Log P: 2.388629
• 摩尔折射率: 101.491 cm^3
• 极化性: 38.677315 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8