N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 340515
• Molecular Formular: C26H24N4O3S
• Molecular Mass: 472.55876
• Monoisotopic Mass: 472.15691165
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C26H24N4O3S/c1-16-21(14-28-25(31)22-9-6-12-34-22)20-10-11-30(15-19(20)13-27-16)26(32)23-17(2)33-29-24(23)18-7-4-3-5-8-18/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,28,31)
• InChIKey: VOKHPBNQOQYGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-({3-methyl-7-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0873556
• LogD (pH = 7.4): 3.255478
• Log P: 3.2581508
• Molar Refractivity: 132.1201 cm^3
• Polarizability: 50.054142 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -6.82
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5