3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 422956
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(n(c(cn1)CNC(=O)Nc1ccc(OCC2OCCC2)cc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C18H24N4O3S/c1-22-14(11-20-18(22)26-2)10-19-17(23)21-13-5-7-15(8-6-13)25-12-16-4-3-9-24-16/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H2,19,21,23)
• InChIKey: KNKYTKXDFRUHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3294704
• LogD (pH = 7.4): 2.422792
• Log P: 2.424152
• Molar Refractivity: 103.7861 cm^3
• Polarizability: 39.287636 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.99
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7