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

• ChemBase ID: 637604
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(Nc1cc2c(cc1)COC2)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCCn1cncc1
• InChI: InChI=1S/C15H18N4O2/c20-15(17-4-1-6-19-7-5-16-11-19)18-14-3-2-12-9-21-10-13(12)8-14/h2-3,5,7-8,11H,1,4,6,9-10H2,(H2,17,18,20)
• InChIKey: ZUCUJSWEGXMEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16214126
• LogD (pH = 7.4): 0.6263117
• Log P: 0.6949774
• Molar Refractivity: 81.422 cm^3
• Polarizability: 30.08087 Å^3
• Polar Surface Area: 68.18 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: 0.83
• LOG S: -2.0
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5