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

• ChemBase ID: 500531
• Molecular Formular: C23H23N3O2S
• Molecular Mass: 405.51262
• Monoisotopic Mass: 405.15109799
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23N3O2S/c1-14-12-24-15(2)21(26-14)19-9-6-7-16-11-17(28-22(16)19)13-25-23(27)18-8-4-5-10-20(18)29-3/h4-10,12,17H,11,13H2,1-3H3,(H,25,27)
• InChIKey: ZKKCICZOYYSWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.415285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2799382
• LogD (pH = 7.4): 3.2799554
• Log P: 3.2799556
• Molar Refractivity: 115.9574 cm^3
• Polarizability: 45.81605 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: 3.3
• LOG S: -6.37
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4