N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

• ChemBase ID: 431326
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCCc2ccccc2)cc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-17-15-26-18(2)25(28-17)20-11-12-23-21(13-20)14-22(30-23)16-27-24(29)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-13,15,22H,6,9-10,14,16H2,1-2H3,(H,27,29)
• InChIKey: DHNWFRFNUVVSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5210075
• LogD (pH = 7.4): 3.521041
• Log P: 3.5210412
• Molar Refractivity: 116.4519 cm^3
• Polarizability: 46.682407 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.7
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7