methyl 6-(2-{[3-(2-chlorophenyl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 344862
• Molecular Formular: C25H23ClN2O4
• Molecular Mass: 450.91412
• Monoisotopic Mass: 450.13463491
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCc1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C25H23ClN2O4/c1-31-25(30)18-9-11-22(27-14-18)20-7-4-6-17-13-19(32-24(17)20)15-28-23(29)12-10-16-5-2-3-8-21(16)26/h2-9,11,14,19H,10,12-13,15H2,1H3,(H,28,29)
• InChIKey: NELQDKKLSUMXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[3-(2-chlorophenyl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[3-(2-chlorophenyl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[3-(2-chlorophenyl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.63881
• LogD (pH = 7.4): 4.6389246
• Log P: 4.6389265
• Molar Refractivity: 121.6549 cm^3
• Polarizability: 48.463337 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.81
• LOG S: -6.61
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7