N-{[3-(methylsulfanyl)phenyl]methyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 503422
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N2O2S/c1-23-13-6-4-5-12(9-13)10-19-18(22)16-11-20-17(21)15-8-3-2-7-14(15)16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: GHVLXFFMFWOMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-{[3-(methylsulfanyl)phenyl]methyl}-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-[3-(methylthio)benzyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5847402
• LogD (pH = 7.4): 2.5847156
• Log P: 2.5847406
• Molar Refractivity: 93.5254 cm^3
• Polarizability: 35.30303 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.35
• LOG S: -3.57
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4