5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 342939
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c12ncc(cc1cc[nH]2)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H18N2O2/c1-21-16-3-2-14-8-13(11-22-17(14)9-16)6-12-7-15-4-5-19-18(15)20-10-12/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,19,20)
• InChIKey: AMLOQFBKEXJKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.982546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2492208
• LogD (pH = 7.4): 3.3330529
• Log P: 3.3342576
• Molar Refractivity: 84.9448 cm^3
• Polarizability: 33.24943 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -4.92
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3