3-[(dimethylamino)methyl]-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}benzamide

• ChemBase ID: 320100
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(c1cc(CN(C)C)ccc1)NCCc1c(OC(C)C)cccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)NCCc1ccccc1OC(C)C)C
• InChI: InChI=1S/C21H28N2O2/c1-16(2)25-20-11-6-5-9-18(20)12-13-22-21(24)19-10-7-8-17(14-19)15-23(3)4/h5-11,14,16H,12-13,15H2,1-4H3,(H,22,24)
• InChIKey: KAJDKXKNYQIRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}benzamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-[2-(2-isopropoxyphenyl)ethyl]benzamide
• Synonyms: 3-[(dimethylamino)methyl]-N-[2-(2-isopropoxyphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9089999
• LogD (pH = 7.4): 2.6812668
• Log P: 3.617805
• Molar Refractivity: 103.574 cm^3
• Polarizability: 39.699806 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.61
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8