N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 381397
• Molecular Formular: C15H14FN3O2S
• Molecular Mass: 319.3539632
• Monoisotopic Mass: 319.07907592
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C15H14FN3O2S/c1-8-10-3-2-4-11(16)13(10)21-12(8)14(20)18-6-5-9-7-22-15(17)19-9/h2-4,7H,5-6H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: YZKWMPYSERZZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1517725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2808373
• LogD (pH = 7.4): 2.3390856
• Log P: 2.3398845
• Molar Refractivity: 82.1812 cm^3
• Polarizability: 31.217403 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.58
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4