1-[3-(1H-imidazol-1-yl)propyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 359574
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12c(cc(NC(=O)NCCCn3cncc3)cc2)CCC1=O
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCCCn1cncc1
• InChI: InChI=1S/C16H18N4O2/c21-15-5-2-12-10-13(3-4-14(12)15)19-16(22)18-6-1-8-20-9-7-17-11-20/h3-4,7,9-11H,1-2,5-6,8H2,(H2,18,19,22)
• InChIKey: MBJDZAYNTJSAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.969521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3984474
• LogD (pH = 7.4): 0.86261714
• Log P: 0.93128353
• Molar Refractivity: 84.968 cm^3
• Polarizability: 31.29137 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.67
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5