methyl 6-(2-{[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 495665
• Molecular Formular: C28H27N3O5
• Molecular Mass: 485.53108
• Monoisotopic Mass: 485.19507098
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C28H27N3O5/c1-35-28(34)20-10-11-24(29-14-20)23-9-5-8-19-12-22(36-27(19)23)15-30-25(32)17-31-16-21(13-26(31)33)18-6-3-2-4-7-18/h2-11,14,21-22H,12-13,15-17H2,1H3,(H,30,32)
• InChIKey: NQRREYJLXAWDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6000297
• LogD (pH = 7.4): 2.6001441
• Log P: 2.6001458
• Molar Refractivity: 132.6893 cm^3
• Polarizability: 52.60479 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.72
• LOG S: -5.53
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 7