N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 681901
• Molecular Formular: C26H25N3O4S
• Molecular Mass: 475.5594
• Monoisotopic Mass: 475.1565773
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CSc1ccccc1
• InChI: InChI=1S/C26H25N3O4S/c1-17-22(13-28-26(31)18-7-8-23-24(11-18)33-16-32-23)21-9-10-29(14-19(21)12-27-17)25(30)15-34-20-5-3-2-4-6-20/h2-8,11-12H,9-10,13-16H2,1H3,(H,28,31)
• InChIKey: RXJYUGMYBOBULU-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({3-methyl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3377857
• LogD (pH = 7.4): 2.505931
• Log P: 2.5086043
• Molar Refractivity: 131.3761 cm^3
• Polarizability: 50.251446 Å^3
• Polar Surface Area: 80.76 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: 2.68
• LOG S: -5.39
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6