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

• ChemBase ID: 428436
• Molecular Formular: C19H18FNO3S
• Molecular Mass: 359.4145232
• Monoisotopic Mass: 359.09914266
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CC2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H18FNO3S/c1-10(22)16-4-5-17(25-16)15-8-13(20)6-12-7-14(24-18(12)15)9-21-19(23)11-2-3-11/h4-6,8,11,14H,2-3,7,9H2,1H3,(H,21,23)
• InChIKey: OYYNVMDQGVSFRC-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}cyclopropanecarboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9740515
• LogD (pH = 7.4): 2.9740515
• Log P: 2.9740515
• Molar Refractivity: 92.7232 cm^3
• Polarizability: 36.68445 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -5.25
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5