2-{[3-(1H-imidazol-1-yl)propyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 335792
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1cn(cc1)CCCNCC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCCCn1cncc1
• InChI: InChI=1S/C17H24N4O/c1-14-4-6-16(7-5-14)15(2)20-17(22)12-18-8-3-10-21-11-9-19-13-21/h4-7,9,11,13,15,18H,3,8,10,12H2,1-2H3,(H,20,22)
• InChIKey: YWOPWHOFAKADJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2254481
• LogD (pH = 7.4): -0.25782347
• Log P: 1.3231945
• 摩尔折射率: 88.3754 cm^3
• 极化性: 34.044395 Å^3
• 极化表面积: 58.95 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: 1.73
• LOG S: -2.87
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8