N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 552016
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H16FN3O2S/c19-14-4-1-3-13(11-14)7-10-20-17(23)16-6-5-15(24-16)12-25-18-21-8-2-9-22-18/h1-6,8-9,11H,7,10,12H2,(H,20,23)
• InChIKey: WENVCJSZVCUMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0318577
• LogD (pH = 7.4): 3.0319257
• Log P: 3.0319266
• Molar Refractivity: 96.0705 cm^3
• Polarizability: 35.727757 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.02
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7