N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 474831
• Molecular Formular: C21H17N3O4
• Molecular Mass: 375.37738
• Monoisotopic Mass: 375.12190604
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C21H17N3O4/c25-21(14-4-5-18-19(9-14)27-12-26-18)24-10-15-8-13-2-1-3-16(20(13)28-15)17-11-22-6-7-23-17/h1-7,9,11,15H,8,10,12H2,(H,24,25)
• InChIKey: XNPVZDLQZFUMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0122285
• LogD (pH = 7.4): 2.0122316
• Log P: 2.0122316
• Molar Refractivity: 99.7824 cm^3
• Polarizability: 39.849586 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -4.2
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4