N-cyclohexyl-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide

• ChemBase ID: 821615
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,26)14-12-16-8-10-17(11-9-16)20(25)22-15-13-19(24)23-18-6-4-3-5-7-18/h8-11,18,26H,3-7,12-15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XWMGUXNPUKRGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-4-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871841
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6415937
• LogD (pH = 7.4): 2.641594
• Log P: 2.641594
• Molar Refractivity: 103.7791 cm^3
• Polarizability: 39.96328 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.32
• LOG S: -3.81
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8