N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 345508
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H37N3O4/c1-20(2)11-15-30-17-22(25(32)28-14-16-34-3)24(31)23(18-30)26(33)29-19-27(12-7-8-13-27)21-9-5-4-6-10-21/h4-6,9-10,17-18,20H,7-8,11-16,19H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: TUWAIJJSAVSFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4102142
• LogD (pH = 7.4): 3.4102147
• Log P: 3.4102147
• Molar Refractivity: 133.6003 cm^3
• Polarizability: 51.379547 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -6.35
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9