2,2-dimethyl-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 738511
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)Nc1c(C(=O)NCc2cc(ccc2)C)cccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)Nc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H24N2O4/c1-15-7-6-8-16(11-15)14-24-21(27)18-9-4-5-10-19(18)25-22(28)20-12-17(26)13-23(2,3)29-20/h4-12H,13-14H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: LRBIZQONFHSIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-4-oxo-5H-pyran-2-carboxamide
• Synonyms: 2,2-dimethyl-N-(2-{[(3-methylbenzyl)amino]carbonyl}phenyl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.439193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9148865
• LogD (pH = 7.4): 3.9148495
• Log P: 3.9148872
• Molar Refractivity: 113.9802 cm^3
• Polarizability: 42.08544 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.92
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5