N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 682094
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-19-9-8-18(26-2)12-20(19)27-21(15)22(25)23-10-5-11-24-13-16-6-3-4-7-17(16)14-24/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: VMXSBOJNMDBXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8431936
• LogD (pH = 7.4): 2.5521011
• Log P: 3.0367415
• Molar Refractivity: 106.3078 cm^3
• Polarizability: 41.427956 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.1
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6