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

• ChemBase ID: 366980
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N3O4/c1-15-12-26-16(2)25(28-15)18-5-7-21-19(10-18)11-20(32-21)13-27-24(29)8-4-17-3-6-22-23(9-17)31-14-30-22/h3,5-7,9-10,12,20H,4,8,11,13-14H2,1-2H3,(H,27,29)
• InChIKey: BOEIBIWJVZAGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6996722
• LogD (pH = 7.4): 2.6997056
• Log P: 2.699706
• Molar Refractivity: 117.6178 cm^3
• Polarizability: 47.27021 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -5.74
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6