N-[(3-{2-[(dimethylamino)methyl]phenyl}phenyl)methyl]acetamide

• ChemBase ID: 315790
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(c(c2cc(CNC(=O)C)ccc2)cccc1)CN(C)C
• Canonical SMILES: CN(Cc1ccccc1c1cccc(c1)CNC(=O)C)C
• InChI: InChI=1S/C18H22N2O/c1-14(21)19-12-15-7-6-9-16(11-15)18-10-5-4-8-17(18)13-20(2)3/h4-11H,12-13H2,1-3H3,(H,19,21)
• InChIKey: ZRDDONNWRNOLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-{2-[(dimethylamino)methyl]phenyl}phenyl)methyl]acetamide
• IUPAC Traditional name: N-[(3-{2-[(dimethylamino)methyl]phenyl}phenyl)methyl]acetamide
• Synonyms: N-({2'-[(dimethylamino)methyl]biphenyl-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.14115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8553976
• LogD (pH = 7.4): 0.4938201
• Log P: 2.506483
• Molar Refractivity: 87.6541 cm^3
• Polarizability: 35.14905 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.26
• LOG S: -3.19
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5