N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 534889
• Molecular Formular: C15H20F2N2O
• Molecular Mass: 282.3289064
• Monoisotopic Mass: 282.15436971
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1cc(c(cc1)F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H20F2N2O/c1-19-8-4-2-3-5-14(19)15(20)18-10-11-6-7-12(16)13(17)9-11/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,20)
• InChIKey: YALSCNWMLKNOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
• Synonyms: N-(3,4-difluorobenzyl)-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.011820974
• LogD (pH = 7.4): 1.7851198
• Log P: 2.6016543
• Molar Refractivity: 74.3253 cm^3
• Polarizability: 28.262539 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -3.01
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3