2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide

• ChemBase编号: 444886
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CNCCN(CC)CC
• Canonical SMILES: CCN(CCNCC(=O)Nc1ccc(cc1C)C)CC
• InChI: InChI=1S/C16H27N3O/c1-5-19(6-2)10-9-17-12-16(20)18-15-8-7-13(3)11-14(15)4/h7-8,11,17H,5-6,9-10,12H2,1-4H3,(H,18,20)
• InChIKey: HYDDPXJGDOTZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide
• 别名: 2-{[2-(diethylamino)ethyl]amino}-N-(2,4-dimethylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.959222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7279566
• LogD (pH = 7.4): 0.9049115
• Log P: 2.47851
• 摩尔折射率: 86.654 cm^3
• 极化性: 32.854027 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.5
• LOG S: -3.35
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8