N'-(adamantan-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanediamide

• ChemBase ID: 845258
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C12(NC(=O)CC(=O)NCCCn3cncc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC(=O)NC12CC3CC(C2)CC(C1)C3)NCCCn1cncc1
• InChI: InChI=1S/C19H28N4O2/c24-17(21-2-1-4-23-5-3-20-13-23)9-18(25)22-19-10-14-6-15(11-19)8-16(7-14)12-19/h3,5,13-16H,1-2,4,6-12H2,(H,21,24)(H,22,25)
• InChIKey: BGLAOEIFGAOODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(adamantan-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(adamantan-1-yl)-N-[3-(imidazol-1-yl)propyl]propanediamide
• Synonyms: N-1-adamantyl-N'-[3-(1H-imidazol-1-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.027806532
• LogD (pH = 7.4): 0.49197522
• Log P: 0.5606427
• Molar Refractivity: 94.8483 cm^3
• Polarizability: 36.85352 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.91
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7