N3-cyclooctyl-1-(2-methoxyethyl)-N5-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 793638
• Molecular Formular: C24H34N4O4S
• Molecular Mass: 474.61616
• Monoisotopic Mass: 474.23007659
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C24H34N4O4S/c1-16(21-15-33-17(2)26-21)25-23(30)19-13-28(11-12-32-3)14-20(22(19)29)24(31)27-18-9-7-5-4-6-8-10-18/h13-16,18H,4-12H2,1-3H3,(H,25,30)(H,27,31)
• InChIKey: XCXBBKGQIPRRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-1-(2-methoxyethyl)-N5-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-1-(2-methoxyethyl)-N5-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-1-(2-methoxyethyl)-N'-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909545
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4618955
• LogD (pH = 7.4): 2.4627397
• Log P: 2.4627519
• Molar Refractivity: 127.9906 cm^3
• Polarizability: 49.123238 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -6.46
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7