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

• ChemBase ID: 415752
• Molecular Formular: C26H24N4O4S
• Molecular Mass: 488.55816
• Monoisotopic Mass: 488.15182627
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)c3oc(cc3)Oc3ccccc3)CC2)cnc1C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C26H24N4O4S/c1-16-21(13-28-25(31)22-15-35-17(2)29-22)20-10-11-30(14-18(20)12-27-16)26(32)23-8-9-24(34-23)33-19-6-4-3-5-7-19/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,28,31)
• InChIKey: MLGBZPCBJCLMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-methyl-7-(5-phenoxyfuran-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[3-methyl-7-(5-phenoxyfuran-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-{[3-methyl-7-(5-phenoxy-2-furoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3948255
• LogD (pH = 7.4): 2.5629458
• Log P: 2.5656197
• Molar Refractivity: 131.0364 cm^3
• Polarizability: 49.48105 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -6.57
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6