N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 619335
• Molecular Formular: C20H23FN2O4
• Molecular Mass: 374.4060232
• Monoisotopic Mass: 374.16418545
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NC1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)NC1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O4/c1-26-19-13-27-18(11-17(19)24)20(25)22-15-6-4-9-23(10-8-15)12-14-5-2-3-7-16(14)21/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,22,25)
• InChIKey: LMCWIQRHKDVAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-5-methoxy-4-oxopyran-2-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-4-azepanyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12847085
• LogD (pH = 7.4): 1.529015
• Log P: 1.9128864
• Molar Refractivity: 101.603 cm^3
• Polarizability: 38.059418 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.78
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5