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

• ChemBase ID: 580510
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(cnc1)CCOC)CNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C16H20N4O3/c1-22-5-4-20-11-17-7-15(20)8-18-16(21)19-14-3-2-12-9-23-10-13(12)6-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,18,19,21)
• InChIKey: ZWWRTJIOEASIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.415912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04113479
• LogD (pH = 7.4): 0.3993658
• Log P: 0.43079552
• Molar Refractivity: 88.0012 cm^3
• Polarizability: 32.551857 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -2.72
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6