N-(1,3-dihydro-2-benzofuran-5-yl)-2-(3-fluorophenyl)azepane-1-carboxamide

• ChemBase ID: 761006
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCCC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C21H23FN2O2/c22-18-6-4-5-15(11-18)20-7-2-1-3-10-24(20)21(25)23-19-9-8-16-13-26-14-17(16)12-19/h4-6,8-9,11-12,20H,1-3,7,10,13-14H2,(H,23,25)
• InChIKey: ZNIQYWFGQJCCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(3-fluorophenyl)azepane-1-carboxamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(3-fluorophenyl)azepane-1-carboxamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(3-fluorophenyl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1736436
• LogD (pH = 7.4): 4.173643
• Log P: 4.1736436
• Molar Refractivity: 100.755 cm^3
• Polarizability: 37.703293 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -4.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2