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

• ChemBase ID: 375021
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)c2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23N3O2/c1-14-5-4-6-18(9-14)23(27)25-13-20-11-19-10-17(7-8-21(19)28-20)22-16(3)24-12-15(2)26-22/h4-10,12,20H,11,13H2,1-3H3,(H,25,27)
• InChIKey: AYPSSJMYJBOBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbenzamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbenzamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1651258
• LogD (pH = 7.4): 3.1651595
• Log P: 3.16516
• Molar Refractivity: 108.2397 cm^3
• Polarizability: 42.68953 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -6.79
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4