3-cyclobutaneamido-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase ID: 477641
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(NC(=O)C2CCC2)c(cc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(ccc1C)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H25N3O2/c1-14-6-5-11-22-19(14)13-24(3)21(26)17-10-9-15(2)18(12-17)23-20(25)16-7-4-8-16/h5-6,9-12,16H,4,7-8,13H2,1-3H3,(H,23,25)
• InChIKey: IYZYMOAOZZDOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutaneamido-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-cyclobutaneamido-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• Synonyms: 3-[(cyclobutylcarbonyl)amino]-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.291384
• LogD (pH = 7.4): 3.347658
• Log P: 3.348429
• Molar Refractivity: 103.8089 cm^3
• Polarizability: 38.739067 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.98
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5