N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chlorothiophene-2-carboxamide

• ChemBase ID: 488859
• Molecular Formular: C23H19ClFNO3S
• Molecular Mass: 443.9182632
• Monoisotopic Mass: 443.07582037
• SMILES: c1(C(=O)NCC2Oc3c(c4cc(C(=O)C)ccc4F)cc(cc3C2)C)c(ccs1)Cl
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C23H19ClFNO3S/c1-12-7-15-9-16(11-26-23(28)22-19(24)5-6-30-22)29-21(15)18(8-12)17-10-14(13(2)27)3-4-20(17)25/h3-8,10,16H,9,11H2,1-2H3,(H,26,28)
• InChIKey: OTMTXPXLKFTCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chlorothiophene-2-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chloro-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1691895
• LogD (pH = 7.4): 5.1691885
• Log P: 5.1691895
• Molar Refractivity: 116.0564 cm^3
• Polarizability: 44.917614 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.84
• LOG S: -7.74
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5