methyl 6-[2-({[4-(2-oxopyrrolidin-1-yl)phenyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

• ChemBase ID: 418504
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H25N3O5/c1-34-27(33)19-9-12-23(28-15-19)22-5-2-4-18-14-21(35-25(18)22)16-29-26(32)17-7-10-20(11-8-17)30-13-3-6-24(30)31/h2,4-5,7-12,15,21H,3,6,13-14,16H2,1H3,(H,29,32)
• InChIKey: LHJAOBLIACMUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8278475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9388108
• LogD (pH = 7.4): 2.9389255
• Log P: 2.938927
• Molar Refractivity: 129.0719 cm^3
• Polarizability: 50.533768 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.85
• LOG S: -6.62
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 6