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

• ChemBase ID: 365116
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CC(CC)C)cc1
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-5-13(2)8-20(25)23-12-18-10-17-9-16(6-7-19(17)26-18)21-15(4)22-11-14(3)24-21/h6-7,9,11,13,18H,5,8,10,12H2,1-4H3,(H,23,25)
• InChIKey: DKJWQUCCXJUIHW-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-methylpentanamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.336541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6742225
• LogD (pH = 7.4): 2.6742558
• Log P: 2.6742563
• Molar Refractivity: 100.9055 cm^3
• Polarizability: 40.751587 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -5.68
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5