2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase ID: 461306
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: c1(cc(ccc1OCC(=O)NC1c2c(CCC1)cccc2)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC1CCCc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C27H30N2O2/c1-29(2)18-23-17-22(20-9-4-3-5-10-20)15-16-26(23)31-19-27(30)28-25-14-8-12-21-11-6-7-13-24(21)25/h3-7,9-11,13,15-17,25H,8,12,14,18-19H2,1-2H3,(H,28,30)
• InChIKey: UTBSTIYWDYLFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.793979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3757346
• LogD (pH = 7.4): 4.149869
• Log P: 5.0121794
• Molar Refractivity: 125.798 cm^3
• Polarizability: 50.125847 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.39
• LOG S: -5.07
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6