N3-tert-butyl-N5-(3,3-diphenylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 421268
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCC(c1ccccc1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(n1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C29H35N3O3/c1-20(2)32-18-24(26(33)25(19-32)28(35)31-29(3,4)5)27(34)30-17-16-23(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,18-20,23H,16-17H2,1-5H3,(H,30,34)(H,31,35)
• InChIKey: FWOIRHCZUHKTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3706207
• LogD (pH = 7.4): 4.370621
• Log P: 4.370621
• Molar Refractivity: 140.0827 cm^3
• Polarizability: 53.64656 Å^3
• Polar Surface Area: 78.51 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: 3.31
• LOG S: -8.5
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8