N5-[2-(cyclohex-1-en-1-yl)ethyl]-N3-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 597476
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)C(C)C
• InChI: InChI=1S/C28H37N3O5/c1-20(2)31(15-16-32)28(35)24-19-30(17-22-11-7-8-12-25(22)36-3)18-23(26(24)33)27(34)29-14-13-21-9-5-4-6-10-21/h7-9,11-12,18-20,32H,4-6,10,13-17H2,1-3H3,(H,29,34)
• InChIKey: GNGGAPUKAOXJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[2-(cyclohex-1-en-1-yl)ethyl]-N3-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-[2-(cyclohex-1-en-1-yl)ethyl]-N3-(2-hydroxyethyl)-N3-isopropyl-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-[2-(1-cyclohexen-1-yl)ethyl]-N-(2-hydroxyethyl)-N-isopropyl-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.6138296
• LogD (pH = 7.4): 2.6138303
• Log P: 2.6138303
• Molar Refractivity: 141.2027 cm^3
• Polarizability: 53.58815 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 15.119567
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.74
• LOG S: -5.46
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5