5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 680531
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(CCOc1ccc(cc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(CCOc2ccc(cc2)C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H37N3O4/c1-5-21(3)30-18-23(25(31)24(19-30)27(33)29-14-8-6-7-9-15-29)26(32)28(4)16-17-34-22-12-10-20(2)11-13-22/h10-13,18-19,21H,5-9,14-17H2,1-4H3
• InChIKey: UWLAYIQLHGJINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.860415
• LogD (pH = 7.4): 3.860416
• Log P: 3.860416
• Molar Refractivity: 134.3187 cm^3
• Polarizability: 51.28896 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -5.24
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 7