6-methoxy-3-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 399934
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCNc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-13-16-7-6-15(24-2)11-17(16)25-18(13)19(23)22-10-4-9-21-14-5-3-8-20-12-14/h3,5-8,11-12,21H,4,9-10H2,1-2H3,(H,22,23)
• InChIKey: QALBVUMKLUIHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-[3-(pyridin-3-ylamino)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-[3-(3-pyridinylamino)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2900246
• LogD (pH = 7.4): 1.5928342
• Log P: 1.5992231
• Molar Refractivity: 97.2474 cm^3
• Polarizability: 37.185284 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.18
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7