1-(1,3-dihydro-2-benzofuran-5-yl)-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea

• ChemBase ID: 526396
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(n(ccn1)C)SCCNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCSc1nccn1C
• InChI: InChI=1S/C15H18N4O2S/c1-19-6-4-17-15(19)22-7-5-16-14(20)18-13-3-2-11-9-21-10-12(11)8-13/h2-4,6,8H,5,7,9-10H2,1H3,(H2,16,18,20)
• InChIKey: UXXXJUNZFDHCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5101606
• LogD (pH = 7.4): 1.6849126
• Log P: 1.6877993
• Molar Refractivity: 88.992 cm^3
• Polarizability: 33.07272 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: 1.9
• LOG S: -3.15
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5