4-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 601729
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)Cc1ccncc1)C
• InChI: InChI=1S/C25H28N2O2/c1-19(2)18-29-24-10-6-21(7-11-24)16-27(17-22-12-14-26-15-13-22)25(28)23-8-4-20(3)5-9-23/h4-15,19H,16-18H2,1-3H3
• InChIKey: UHEGFTGSCFGSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 4-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-(4-isobutoxybenzyl)-4-methyl-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.992968
• LogD (pH = 7.4): 5.100946
• Log P: 5.1025653
• Molar Refractivity: 117.2467 cm^3
• Polarizability: 44.95297 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.32
• LOG S: -5.77
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7