N3-tert-butyl-N5-[(4-chlorophenyl)(phenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 749580
• Molecular Formular: C27H30ClN3O3
• Molecular Mass: 479.9984
• Monoisotopic Mass: 479.19756952
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H30ClN3O3/c1-17(2)31-15-21(24(32)22(16-31)26(34)30-27(3,4)5)25(33)29-23(18-9-7-6-8-10-18)19-11-13-20(28)14-12-19/h6-17,23H,1-5H3,(H,29,33)(H,30,34)
• InChIKey: BAAJBBQLWXFYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-N5-[(4-chlorophenyl)(phenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-N5-[(4-chlorophenyl)(phenyl)methyl]-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-N'-[(4-chlorophenyl)(phenyl)methyl]-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6048527
• LogD (pH = 7.4): 4.60485
• Log P: 4.604853
• Molar Refractivity: 135.1707 cm^3
• Polarizability: 51.815197 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -8.32
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6