N3-cyclooctyl-N5-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 680789
• Molecular Formular: C28H37N3O4
• Molecular Mass: 479.61108
• Monoisotopic Mass: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1cc(ccc1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H37N3O4/c1-20-9-7-10-21(15-20)16-29-27(33)24-18-31(17-23-13-8-14-35-23)19-25(26(24)32)28(34)30-22-11-5-3-2-4-6-12-22/h7,9-10,15,18-19,22-23H,2-6,8,11-14,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: KZAAQINKXCXOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-(3-methylbenzyl)-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0096436
• LogD (pH = 7.4): 4.009644
• Log P: 4.009644
• Molar Refractivity: 136.6222 cm^3
• Polarizability: 52.415615 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -7.58
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7