({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase ID: 713586
• Molecular Formular: C16H16ClN3OS
• Molecular Mass: 333.83574
• Monoisotopic Mass: 333.07026083
• SMILES: c1(oc(cc1)CNCCc1nc[nH]c1)Sc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(o1)CNCCc1nc[nH]c1
• InChI: InChI=1S/C16H16ClN3OS/c17-12-1-4-15(5-2-12)22-16-6-3-14(21-16)10-18-8-7-13-9-19-11-20-13/h1-6,9,11,18H,7-8,10H2,(H,19,20)
• InChIKey: SRCBECDCADEZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC Traditional name: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine
• Synonyms: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl)[2-(1H-imidazol-4-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24191219
• LogD (pH = 7.4): 2.4163904
• Log P: 3.3984141
• Molar Refractivity: 90.1837 cm^3
• Polarizability: 35.08214 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -3.61
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 7