2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 627937
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(cnc1)CNCC(=O)NC(c1ccc(cc1)C)C)CC
• Canonical SMILES: CCn1cncc1CNCC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N4O/c1-4-21-12-19-10-16(21)9-18-11-17(22)20-14(3)15-7-5-13(2)6-8-15/h5-8,10,12,14,18H,4,9,11H2,1-3H3,(H,20,22)
• InChIKey: JYISOEXPXWXDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{[(3-ethylimidazol-4-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.5028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45114365
• LogD (pH = 7.4): 1.1827677
• Log P: 1.4627961
• 摩尔折射率: 88.6597 cm^3
• 极化性: 34.040977 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.83
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7