N-(3-phenylpropyl)azepane-4-carboxamide

• ChemBase ID: 847007
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: C(=O)(C1CCNCCC1)NCCCc1ccccc1
• Canonical SMILES: O=C(C1CCNCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C16H24N2O/c19-16(15-9-5-11-17-13-10-15)18-12-4-8-14-6-2-1-3-7-14/h1-3,6-7,15,17H,4-5,8-13H2,(H,18,19)
• InChIKey: XOCQGBVJYBIZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylpropyl)azepane-4-carboxamide
• IUPAC Traditional name: N-(3-phenylpropyl)azepane-4-carboxamide
• Synonyms: N-(3-phenylpropyl)azepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.18718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0347381
• LogD (pH = 7.4): -0.647602
• Log P: 2.1992373
• Molar Refractivity: 78.3638 cm^3
• Polarizability: 30.764399 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.21
• LOG S: -2.99
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5