N-[3-(azepane-1-carbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 660625
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-22-10-7-13-24(15-14-22)20(26)21-18-9-6-8-17(16-18)19(25)23-11-4-2-3-5-12-23/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,21,26)
• InChIKey: PPTFPCSKFMKVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepane-1-carbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(azepane-1-carbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6399896
• LogD (pH = 7.4): 1.1238853
• Log P: 1.8247694
• Molar Refractivity: 105.9214 cm^3
• Polarizability: 39.50093 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.94
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2