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

• ChemBase ID: 523493
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12c(OC(C2)CNC(=O)C2OCCC2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C18H19N3O3/c22-18(17-2-1-7-23-17)21-10-14-9-13-8-12(3-4-16(13)24-14)15-11-19-5-6-20-15/h3-6,8,11,14,17H,1-2,7,9-10H2,(H,21,22)
• InChIKey: TWWJLZXDFRARMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9784497
• LogD (pH = 7.4): 0.97845566
• Log P: 0.97845596
• Molar Refractivity: 87.0847 cm^3
• Polarizability: 35.331417 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.13
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4