1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

• ChemBase ID: 696117
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1ccc(SCc2occc2)cc1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H24N4O2S/c1-3-5-18(19-21-11-12-24(19)2)23-20(25)22-15-7-9-17(10-8-15)27-14-16-6-4-13-26-16/h4,6-13,18H,3,5,14H2,1-2H3,(H2,22,23,25)
• InChIKey: WQJJWLYUYFXDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea
• IUPAC Traditional name: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[1-(1-methylimidazol-2-yl)butyl]urea
• Synonyms: N-{4-[(2-furylmethyl)thio]phenyl}-N'-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.183607
• LogD (pH = 7.4): 3.6779954
• Log P: 3.6930392
• Molar Refractivity: 109.87 cm^3
• Polarizability: 41.378105 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.52
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 8