N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 512864
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C26H28ClN3O2/c1-4-30(16-18(2)3)17-22-14-15-23(25(31)28-22)26(32)29-24(19-8-6-5-7-9-19)20-10-12-21(27)13-11-20/h5-15,24H,2,4,16-17H2,1,3H3,(H,28,31)(H,29,32)
• InChIKey: MJBOEDVUCNKBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(4-chlorophenyl)(phenyl)methyl]-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8434194
• LogD (pH = 7.4): 3.608131
• Log P: 4.3289247
• Molar Refractivity: 131.8216 cm^3
• Polarizability: 50.051846 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -6.38
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 8