methyl 6-(2-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 702243
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O6/c1-31-26(30)18-7-8-21(27-13-18)20-4-2-3-17-12-19(34-25(17)20)14-28-24(29)10-6-16-5-9-22-23(11-16)33-15-32-22/h2-5,7-9,11,13,19H,6,10,12,14-15H2,1H3,(H,28,29)
• InChIKey: ZADNFHYRFHWBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[3-(1,3-benzodioxol-5-yl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.657999
• LogD (pH = 7.4): 3.6581137
• Log P: 3.6581151
• Molar Refractivity: 122.617 cm^3
• Polarizability: 49.06671 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.66
• LOG S: -5.58
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 7