N-[2-(azepane-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 594593
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(c1c(NC(=O)C2NCC=C2)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(C1C=CCN1)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17(16-10-7-11-19-16)20-15-9-4-3-8-14(15)18(23)21-12-5-1-2-6-13-21/h3-4,7-10,16,19H,1-2,5-6,11-13H2,(H,20,22)
• InChIKey: WHXSTLIIHVPGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepane-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[2-(azepane-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-[2-(azepan-1-ylcarbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.921465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40811065
• LogD (pH = 7.4): 1.179834
• Log P: 2.529981
• Molar Refractivity: 92.765 cm^3
• Polarizability: 34.440933 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -2.91
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3