N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 497776
• Molecular Formular: C23H24N2O2S
• Molecular Mass: 392.51386
• Monoisotopic Mass: 392.15584902
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C)CCCc1cccs1
• InChI: InChI=1S/C23H24N2O2S/c1-16-10-11-21(24-14-16)20-8-2-5-17-13-18(27-23(17)20)15-25-22(26)9-3-6-19-7-4-12-28-19/h2,4-5,7-8,10-12,14,18H,3,6,9,13,15H2,1H3,(H,25,26)
• InChIKey: RTGVIYVBUOQHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8867745
• LogD (pH = 7.4): 4.902077
• Log P: 4.902276
• Molar Refractivity: 111.5109 cm^3
• Polarizability: 44.44194 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -6.44
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7