1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 683161
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(n(c(cn1)CNC(=O)Nc1cc2c(OCCO2)cc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H18N4O3S/c1-19-11(9-17-15(19)23-2)8-16-14(20)18-10-3-4-12-13(7-10)22-6-5-21-12/h3-4,7,9H,5-6,8H2,1-2H3,(H2,16,18,20)
• InChIKey: DAXBDOMHWOMOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5816852
• LogD (pH = 7.4): 1.6750065
• Log P: 1.6763667
• Molar Refractivity: 90.0256 cm^3
• Polarizability: 33.77005 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.86
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 4