N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}cyclohexanecarboxamide

• ChemBase ID: 329175
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)C1CCCCC1)C1CC1)C
• InChI: InChI=1S/C21H31NO2/c1-16(2)15-24-20-10-6-7-17(13-20)14-22(19-11-12-19)21(23)18-8-4-3-5-9-18/h6-7,10,13,16,18-19H,3-5,8-9,11-12,14-15H2,1-2H3
• InChIKey: YCIAYVMNIWOLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[3-(2-methylpropoxy)phenyl]methyl}cyclohexanecarboxamide
• Synonyms: N-cyclopropyl-N-(3-isobutoxybenzyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.807235
• LogD (pH = 7.4): 4.8072357
• Log P: 4.8072357
• Molar Refractivity: 97.4927 cm^3
• Polarizability: 38.382595 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.72
• LOG S: -4.83
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6