6-methyl-2-(4-methylphenoxymethyl)-4-oxo-N-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 502624
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC1OCCC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1n(Cc2ccccn2)c(C)cc(=O)c1C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H29N3O4/c1-18-8-10-21(11-9-18)33-17-23-25(26(31)28-15-22-7-5-13-32-22)24(30)14-19(2)29(23)16-20-6-3-4-12-27-20/h3-4,6,8-12,14,22H,5,7,13,15-17H2,1-2H3,(H,28,31)
• InChIKey: PVASWLWEXSSHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(4-methylphenoxymethyl)-4-oxo-N-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-2-(4-methylphenoxymethyl)-4-oxo-N-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8550787
• LogD (pH = 7.4): 2.872223
• Log P: 2.8724463
• Molar Refractivity: 128.3755 cm^3
• Polarizability: 48.41597 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -5.18
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8