6-(1-benzothiophene-5-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 748839
• Molecular Formular: C17H14N2OS
• Molecular Mass: 294.37086
• Monoisotopic Mass: 294.08268408
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C17H14N2OS/c20-17(13-3-4-16-12(10-13)6-9-21-16)19-8-5-15-14(11-19)2-1-7-18-15/h1-4,6-7,9-10H,5,8,11H2
• InChIKey: RXUFOPBWHPJCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophene-5-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 6-(1-benzothiophene-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine
• Synonyms: 6-(1-benzothien-5-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7009487
• LogD (pH = 7.4): 2.7234802
• Log P: 2.7237756
• Molar Refractivity: 83.4574 cm^3
• Polarizability: 32.81485 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.99
• LOG S: -2.6
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1