N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 768569
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O3/c1-11-14(13-5-6-20-7-12(13)8-21-11)9-22-19(24)15-10-25-17-4-2-3-16(23)18(15)17/h8,10,20H,2-7,9H2,1H3,(H,22,24)
• InChIKey: RROXJXQUOHMXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5326545
• LogD (pH = 7.4): -1.0004121
• Log P: 0.4961884
• Molar Refractivity: 94.4515 cm^3
• Polarizability: 35.28317 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -1.95
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3