N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylpropanediamide

• ChemBase编号: 750316
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)CC(=O)Nc1ccc(cc1C)C)C)CC
• InChI: InChI=1S/C18H29N3O2/c1-6-21(7-2)11-10-20(5)18(23)13-17(22)19-16-9-8-14(3)12-15(16)4/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,19,22)
• InChIKey: XNLMSCJYZZJJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylpropanediamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylpropanediamide
• 别名: N-[2-(diethylamino)ethyl]-N'-(2,4-dimethylphenyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.187685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70497525
• LogD (pH = 7.4): 0.8820531
• Log P: 2.5026975
• 摩尔折射率: 96.4794 cm^3
• 极化性: 36.203644 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8