N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 687824
• Molecular Formular: C20H17FN2O2S
• Molecular Mass: 368.4245832
• Monoisotopic Mass: 368.09947701
• SMILES: n1c(csc1CNC(=O)C1Cc2c(OC1)cccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN2O2S/c21-16-7-5-13(6-8-16)17-12-26-19(23-17)10-22-20(24)15-9-14-3-1-2-4-18(14)25-11-15/h1-8,12,15H,9-11H2,(H,22,24)
• InChIKey: CPKLZNCQOLCWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.72443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7276087
• LogD (pH = 7.4): 3.7276251
• Log P: 3.727627
• Molar Refractivity: 97.3652 cm^3
• Polarizability: 38.65826 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -5.0
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4