5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one

• ChemBase ID: 719202
• Molecular Formular: C17H32N2O
• Molecular Mass: 280.44878
• Monoisotopic Mass: 280.25146365
• SMILES: N1(C(=O)CCC(NC2CCCCC2)CC1)CCC(C)C
• Canonical SMILES: CC(CCN1CCC(CCC1=O)NC1CCCCC1)C
• InChI: InChI=1S/C17H32N2O/c1-14(2)10-12-19-13-11-16(8-9-17(19)20)18-15-6-4-3-5-7-15/h14-16,18H,3-13H2,1-2H3
• InChIKey: IHUAAXDVRRRELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one
• IUPAC Traditional name: 5-(cyclohexylamino)-1-(3-methylbutyl)azepan-2-one
• Synonyms: 5-(cyclohexylamino)-1-(3-methylbutyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.429768
• LogD (pH = 7.4): -0.25908095
• Log P: 2.809579
• Molar Refractivity: 83.851 cm^3
• Polarizability: 33.32499 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -2.6
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4