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

• ChemBase ID: 639522
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCC(C)C)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H37N3O4/c1-20(2)11-14-28-25(32)22-17-30(15-16-34-3)18-23(24(22)31)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: VIJCGCAVZICEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929429
• 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: 2.75
• LOG S: -6.8
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9