N,N-diethyl-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]ethanediamide

• ChemBase编号: 716208
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(C(=O)N(CC)CC)N(C(c1ccncc1)C)C
• Canonical SMILES: CCN(C(=O)C(=O)N(C(c1ccncc1)C)C)CC
• InChI: InChI=1S/C14H21N3O2/c1-5-17(6-2)14(19)13(18)16(4)11(3)12-7-9-15-10-8-12/h7-11H,5-6H2,1-4H3
• InChIKey: AUNSKHZUDQFPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]ethanediamide
• IUPAC传统名: N,N-diethyl-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]ethanediamide
• 别名: N,N-diethyl-N'-methyl-N'-(1-pyridin-4-ylethyl)ethanediamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.545842
• LogD (pH = 7.4): 0.6524634
• Log P: 0.6540591
• 摩尔折射率: 74.0415 cm^3
• 极化性: 28.421583 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -1.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5