6-methoxy-N-[3-methoxy-4-(3-methylbutanamido)phenyl]hexanamide

• ChemBase ID: 544145
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCCCCOC)cc1)OC)CC(C)C
• Canonical SMILES: COCCCCCC(=O)Nc1ccc(c(c1)OC)NC(=O)CC(C)C
• InChI: InChI=1S/C19H30N2O4/c1-14(2)12-19(23)21-16-10-9-15(13-17(16)25-4)20-18(22)8-6-5-7-11-24-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: VQUZOUVQLYYVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[3-methoxy-4-(3-methylbutanamido)phenyl]hexanamide
• IUPAC Traditional name: 6-methoxy-N-[3-methoxy-4-(3-methylbutanamido)phenyl]hexanamide
• Synonyms: 6-methoxy-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}hexanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5434475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9638085
• LogD (pH = 7.4): 2.9638057
• Log P: 2.9638085
• Molar Refractivity: 101.1335 cm^3
• Polarizability: 38.0381 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.36
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 11