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

• ChemBase ID: 713416
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1cc(OC)ccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-35-22-12-7-9-20(15-22)16-29-27(33)24-18-31(17-23-13-8-14-36-23)19-25(26(24)32)28(34)30-21-10-5-3-2-4-6-11-21/h7,9,12,15,18-19,21,23H,2-6,8,10-11,13-14,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: HRCFAWNBEBKGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726644
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3385508
• LogD (pH = 7.4): 3.3385513
• Log P: 3.3385515
• Molar Refractivity: 138.0442 cm^3
• Polarizability: 53.17945 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -6.76
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7