N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 314204
• Molecular Formular: C20H19FN4O3S
• Molecular Mass: 414.4532632
• Monoisotopic Mass: 414.11618971
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCn2ncnc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCn1cncn1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H19FN4O3S/c1-12(26)17-2-3-18(29-17)16-8-14(21)6-13-7-15(28-20(13)16)9-23-19(27)4-5-25-11-22-10-24-25/h2-3,6,8,10-11,15H,4-5,7,9H2,1H3,(H,23,27)
• InChIKey: LPKVLXZBXUIWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8469402
• LogD (pH = 7.4): 1.84718
• Log P: 1.8471832
• Molar Refractivity: 117.5998 cm^3
• Polarizability: 41.13299 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.84
• LOG S: -5.26
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7