N-(adamantan-1-yl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase ID: 445996
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: C12(NC(=O)COc3c(cc(cc3)c3ccccc3)CN(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC12CC3CC(C2)CC(C1)C3)c1ccccc1)C
• InChI: InChI=1S/C27H34N2O2/c1-29(2)17-24-13-23(22-6-4-3-5-7-22)8-9-25(24)31-18-26(30)28-27-14-19-10-20(15-27)12-21(11-19)16-27/h3-9,13,19-21H,10-12,14-18H2,1-2H3,(H,28,30)
• InChIKey: STBPVAHMSSSTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• Synonyms: N-1-adamantyl-2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 5.2
• LOG S: -5.2
• Polar Surface Area: 41.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.557117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7538749
• LogD (pH = 7.4): 3.5280092
• Log P: 4.39032
• Molar Refractivity: 124.6204 cm^3
• Polarizability: 50.172813 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7