N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 773836
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CSc1ccccc1
• InChI: InChI=1S/C23H23N3O3S/c1-16-20(13-25-23(28)21-8-5-11-29-21)19-9-10-26(14-17(19)12-24-16)22(27)15-30-18-6-3-2-4-7-18/h2-8,11-12H,9-10,13-15H2,1H3,(H,25,28)
• InChIKey: HHCLYLOMTCYHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-({3-methyl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7748008
• LogD (pH = 7.4): 1.9429439
• Log P: 1.9456173
• Molar Refractivity: 118.0001 cm^3
• Polarizability: 44.658527 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -5.14
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6