2-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]benzamide

• ChemBase ID: 461555
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: C(=O)(c1c(Cc2ccc(Cl)cc2)cccc1)NCCNC
• Canonical SMILES: CNCCNC(=O)c1ccccc1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O/c1-19-10-11-20-17(21)16-5-3-2-4-14(16)12-13-6-8-15(18)9-7-13/h2-9,19H,10-12H2,1H3,(H,20,21)
• InChIKey: ORBJQENQZHLAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]benzamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]benzamide
• Synonyms: 2-(4-chlorobenzyl)-N-[2-(methylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19601071
• LogD (pH = 7.4): 1.2335591
• Log P: 3.3789976
• Molar Refractivity: 87.2995 cm^3
• Polarizability: 33.42659 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.12
• LOG S: -4.07
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6