N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-fluorophenyl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 846784
• Molecular Formular: C21H16FNO6
• Molecular Mass: 397.3532432
• Monoisotopic Mass: 397.09616546
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)Cc2cc3c(OCO3)cc2)cc(=O)c(co1)O
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)N(Cc1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16FNO6/c22-15-4-2-1-3-14(15)10-23(21(26)20-8-16(24)17(25)11-27-20)9-13-5-6-18-19(7-13)29-12-28-18/h1-8,11,25H,9-10,12H2
• InChIKey: CTUYTZKOMDIBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-fluorophenyl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-fluorophenyl)methyl]-5-hydroxy-4-oxopyran-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzyl)-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6849165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8269892
• LogD (pH = 7.4): 2.8053093
• Log P: 2.827273
• Molar Refractivity: 102.0323 cm^3
• Polarizability: 38.25676 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -3.41
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5