N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase ID: 689289
• Molecular Formular: C26H24N4O2
• Molecular Mass: 424.49436
• Monoisotopic Mass: 424.18992603
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1Oc2c(cc(c4nccnc4)cc2)C1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C26H24N4O2/c31-26(21-6-3-5-20-19-4-1-2-7-22(19)30-25(20)21)29-14-18-13-17-12-16(8-9-24(17)32-18)23-15-27-10-11-28-23/h1-2,4,7-12,15,18,21,30H,3,5-6,13-14H2,(H,29,31)
• InChIKey: FUKQPDYTFANPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC Traditional name: N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• Synonyms: N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1069975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.425171
• LogD (pH = 7.4): 3.425177
• Log P: 3.425177
• Molar Refractivity: 121.4454 cm^3
• Polarizability: 49.40407 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -6.99
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4