N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 752407
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1Oc2c(c3nccnc3)cccc2C1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C22H21N3O2S/c26-22(21-17-6-2-1-4-15(17)13-28-21)25-11-16-10-14-5-3-7-18(20(14)27-16)19-12-23-8-9-24-19/h3,5,7-9,12-13,16H,1-2,4,6,10-11H2,(H,25,26)
• InChIKey: UUMRNSSVRTZSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7541308
• LogD (pH = 7.4): 3.7541337
• Log P: 3.7541337
• Molar Refractivity: 108.3876 cm^3
• Polarizability: 42.52072 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -6.01
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4