1-[(3-methoxyphenyl)methyl]-N3-[(4-methylphenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 484072
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C26H29N3O4/c1-17(2)28-26(32)23-16-29(14-20-6-5-7-21(12-20)33-4)15-22(24(23)30)25(31)27-13-19-10-8-18(3)9-11-19/h5-12,15-17H,13-14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: KGANIAHCJYUUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N3-[(4-methylphenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-isopropyl-1-[(3-methoxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-isopropyl-1-(3-methoxybenzyl)-N'-(4-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.96
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.12

JChem

• Molar Refractivity: 128.3945 cm^3
• Polarizability: 48.712204 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.659009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2428317
• LogD (pH = 7.4): 3.242832
• Log P: 3.242832