N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 515159
• Molecular Formular: C26H35N3O4S
• Molecular Mass: 485.6388
• Monoisotopic Mass: 485.23482762
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1sccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1cccs1
• InChI: InChI=1S/C26H35N3O4S/c30-24-22(25(31)27-13-12-21-11-7-15-34-21)17-29(16-20-10-6-14-33-20)18-23(24)26(32)28-19-8-4-2-1-3-5-9-19/h7,11,15,17-20H,1-6,8-10,12-14,16H2,(H,27,31)(H,28,32)
• InChIKey: ZQLNJJLVFNNIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-N'-[2-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6977646
• LogD (pH = 7.4): 3.6977654
• Log P: 3.6977654
• Molar Refractivity: 133.3363 cm^3
• Polarizability: 51.171917 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -7.39
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8