N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase ID: 734388
• Molecular Formular: C19H16FN3O2S
• Molecular Mass: 369.4126432
• Monoisotopic Mass: 369.09472599
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)Cc1sccc1)F
• Canonical SMILES: O=C(Cc1cccs1)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C19H16FN3O2S/c20-13-6-12-7-14(10-23-18(24)9-15-2-1-5-26-15)25-19(12)16(8-13)17-11-21-3-4-22-17/h1-6,8,11,14H,7,9-10H2,(H,23,24)
• InChIKey: IXUKZGVELBZNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)acetamide
• Synonyms: N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4247441
• LogD (pH = 7.4): 2.4247468
• Log P: 2.424747
• Molar Refractivity: 95.1732 cm^3
• Polarizability: 37.76752 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.9
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5