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

• ChemBase ID: 557944
• Molecular Formular: C22H19FN2O3S
• Molecular Mass: 410.4612632
• Monoisotopic Mass: 410.1100417
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1scnc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1cncs1
• InChI: InChI=1S/C22H19FN2O3S/c1-12-5-15-7-16(9-25-22(27)20-10-24-11-29-20)28-21(15)18(6-12)17-8-14(13(2)26)3-4-19(17)23/h3-6,8,10-11,16H,7,9H2,1-2H3,(H,25,27)
• InChIKey: URHRXPKSYHNOTD-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}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.594303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.443491
• LogD (pH = 7.4): 3.4434931
• Log P: 3.4434958
• Molar Refractivity: 109.3542 cm^3
• Polarizability: 42.13907 Å^3
• Polar Surface Area: 68.29 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: 4.11
• LOG S: -6.42
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5