N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase ID: 367668
• Molecular Formular: C18H20FN3O2S
• Molecular Mass: 361.4337032
• Monoisotopic Mass: 361.12602612
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CSC)F
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C18H20FN3O2S/c1-10-7-20-11(2)17(22-10)13-4-5-15(19)14-6-12(24-18(13)14)8-21-16(23)9-25-3/h4-5,7,12H,6,8-9H2,1-3H3,(H,21,23)
• InChIKey: PRDBBCALYJRKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5538228
• LogD (pH = 7.4): 1.5538404
• Log P: 1.5538406
• Molar Refractivity: 95.2246 cm^3
• Polarizability: 37.94261 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.88
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4