N5-cyclooctyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 846919
• Molecular Formular: C24H33N3O4S
• Molecular Mass: 459.60152
• Monoisotopic Mass: 459.21917755
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C24H33N3O4S/c1-26(15-19-11-8-14-32-19)24(30)21-17-27(12-13-31-2)16-20(22(21)28)23(29)25-18-9-6-4-3-5-7-10-18/h8,11,14,16-18H,3-7,9-10,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: BQMRUZJKGHMYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclooctyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclooctyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-cyclooctyl-1-(2-methoxyethyl)-N-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.167215
• LogD (pH = 7.4): 3.1672156
• Log P: 3.1672156
• Molar Refractivity: 126.1564 cm^3
• Polarizability: 48.220196 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -5.2
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7