N-(3,3-diphenylpropyl)-1-methylazepane-2-carboxamide

• ChemBase ID: 859848
• Molecular Formular: C23H30N2O
• Molecular Mass: 350.4971
• Monoisotopic Mass: 350.23581359
• SMILES: N1(C(C(=O)NCCC(c2ccccc2)c2ccccc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-25-18-10-4-9-15-22(25)23(26)24-17-16-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,21-22H,4,9-10,15-18H2,1H3,(H,24,26)
• InChIKey: JUFGEWHXUYEDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-1-methylazepane-2-carboxamide
• Synonyms: N-(3,3-diphenylpropyl)-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.879043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.74155
• LogD (pH = 7.4): 3.5125926
• Log P: 4.4703035
• Molar Refractivity: 107.8921 cm^3
• Polarizability: 42.23596 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.33
• LOG S: -5.45
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6