5-ethyl-N-({3-methyl-7-[2-(thiophen-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 330061
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)Cc3cscc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H24N4O3S/c1-3-17-9-20(25-29-17)22(28)24-11-19-14(2)23-10-16-12-26(6-4-18(16)19)21(27)8-15-5-7-30-13-15/h5,7,9-10,13H,3-4,6,8,11-12H2,1-2H3,(H,24,28)
• InChIKey: DOCCOSJOYARGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-({3-methyl-7-[2-(thiophen-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-({3-methyl-7-[2-(thiophen-3-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-{[3-methyl-7-(3-thienylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.799398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8103561
• LogD (pH = 7.4): 1.978499
• Log P: 1.9811739
• Molar Refractivity: 115.7752 cm^3
• Polarizability: 43.036964 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -5.61