N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase ID: 829459
• Molecular Formular: C23H23N3O2S
• Molecular Mass: 405.51262
• Monoisotopic Mass: 405.15109799
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23N3O2S/c1-14-12-24-15(2)22(26-14)16-8-9-20-17(10-16)11-18(28-20)13-25-23(27)19-6-4-5-7-21(19)29-3/h4-10,12,18H,11,13H2,1-3H3,(H,25,27)
• InChIKey: CYNBMNBZSSZESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[5-(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): 3.2799218
• LogD (pH = 7.4): 3.2799551
• Log P: 3.2799556
• Molar Refractivity: 115.9574 cm^3
• Polarizability: 45.80955 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: -6.82
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4