5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide

• ChemBase ID: 5649
• Molecular Formular: C18H17BrClN3O2
• Molecular Mass: 422.70348
• Monoisotopic Mass: 421.01926648
• SMILES: Clc1cccc(NC(=O)c2ccc(o2)Br)c1N1CCN(CC1)CC#C
• Canonical SMILES: C#CCN1CCN(CC1)c1c(Cl)cccc1NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
• InChIKey: MEFJFXHHHNDHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide
• Synonyms: 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

Database IDs

• PubChem SID: 99444492; 160969076
• PubChem CID: 44224261

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.56235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7978797
• LogD (pH = 7.4): 3.3636956
• Log P: 3.3817766
• Molar Refractivity: 104.2509 cm^3
• Polarizability: 38.33693 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -3.79
• Solubility (Water): 6.88e-02 g/l

DETAILS

DrugBank - DB08021

Drug information: experimental