N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 709623
• Molecular Formular: C27H27N3O4S
• Molecular Mass: 489.58598
• Monoisotopic Mass: 489.17222736
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H27N3O4S/c1-17-21(13-29-25(32)16-35-19-6-3-2-4-7-19)20-10-11-30(14-18(20)12-28-17)27(33)22-15-34-24-9-5-8-23(31)26(22)24/h2-4,6-7,12,15H,5,8-11,13-14,16H2,1H3,(H,29,32)
• InChIKey: KZVOFAKVFPNFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9267759
• LogD (pH = 7.4): 2.0949156
• Log P: 2.0975888
• Molar Refractivity: 136.4228 cm^3
• Polarizability: 51.3588 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -5.55
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6