2-(hydroxymethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]azepane-1-carboxamide

• ChemBase ID: 442538
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1CCCCCC1CO
• InChI: InChI=1S/C17H24N2O3/c1-2-11-22-16-9-6-7-14(12-16)18-17(21)19-10-5-3-4-8-15(19)13-20/h2,6-7,9,12,15,20H,1,3-5,8,10-11,13H2,(H,18,21)
• InChIKey: PKDPIENBPJIRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[3-(prop-2-en-1-yloxy)phenyl]azepane-1-carboxamide
• Synonyms: N-[3-(allyloxy)phenyl]-2-(hydroxymethyl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.562941
• LogD (pH = 7.4): 2.5629401
• Log P: 2.562941
• Molar Refractivity: 87.7225 cm^3
• Polarizability: 33.243507 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.69
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5