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

• ChemBase ID: 602712
• Molecular Formular: C23H26FNO4S
• Molecular Mass: 431.5202432
• Monoisotopic Mass: 431.15665754
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CC(OCC2)(C)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H26FNO4S/c1-13(26)19-4-5-20(30-19)18-10-16(24)8-15-9-17(29-21(15)18)12-25-22(27)14-6-7-28-23(2,3)11-14/h4-5,8,10,14,17H,6-7,9,11-12H2,1-3H3,(H,25,27)
• InChIKey: RGSNLPOEHRLMIN-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3124123
• LogD (pH = 7.4): 3.3124127
• Log P: 3.3124127
• Molar Refractivity: 113.1317 cm^3
• Polarizability: 44.743202 Å^3
• Polar Surface Area: 64.63 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: 3.45
• LOG S: -5.97
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5