N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 497704
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12c(OC(C2)CNC(=O)CCCc2sccc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1cnccn1)CCCc1cccs1
• InChI: InChI=1S/C21H21N3O2S/c25-21(5-1-3-18-4-2-10-27-18)24-13-17-12-16-11-15(6-7-20(16)26-17)19-14-22-8-9-23-19/h2,4,6-11,14,17H,1,3,5,12-13H2,(H,24,25)
• InChIKey: NXBXIZCTKMXLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.171176
• LogD (pH = 7.4): 3.1711822
• Log P: 3.1711824
• Molar Refractivity: 104.3128 cm^3
• Polarizability: 41.77087 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.45
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7