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

• ChemBase ID: 324047
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1ncccc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H26N2O2/c1-18-8-7-15-26-24(18)22-13-6-12-20-16-21(29-25(20)22)17-27-23(28)14-5-11-19-9-3-2-4-10-19/h2-4,6-10,12-13,15,21H,5,11,14,16-17H2,1H3,(H,27,28)
• InChIKey: GKJQZZUQHPVYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.970989
• LogD (pH = 7.4): 4.9891577
• Log P: 4.9893947
• Molar Refractivity: 114.467 cm^3
• Polarizability: 45.841602 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: 4.55
• LOG S: -6.63
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7