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

• ChemBase ID: 560688
• Molecular Formular: C23H27FN2O3S
• Molecular Mass: 430.5354832
• Monoisotopic Mass: 430.17264195
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2N(C)CCCCC2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C23H27FN2O3S/c1-14(27)20-7-8-21(30-20)18-12-16(24)10-15-11-17(29-22(15)18)13-25-23(28)19-6-4-3-5-9-26(19)2/h7-8,10,12,17,19H,3-6,9,11,13H2,1-2H3,(H,25,28)
• InChIKey: SIYDXNJPITUCCD-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}-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylazepane-2-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0984224
• LogD (pH = 7.4): 2.865442
• Log P: 3.5926447
• Molar Refractivity: 115.2413 cm^3
• Polarizability: 45.56023 Å^3
• Polar Surface Area: 58.64 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: 4.97
• LOG S: -4.85
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5