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

• ChemBase ID: 335792
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1H-imidazol-1-yl)propyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{[3-(imidazol-1-yl)propyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• Synonyms: 2-{[3-(1H-imidazol-1-yl)propyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2254481
• LogD (pH = 7.4): -0.25782347
• Log P: 1.3231945
• Molar Refractivity: 88.3754 cm^3
• Polarizability: 34.044395 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -2.87
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8