5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 602255
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c12ncc(cc1cc[nH]2)CC1Cc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CO2)Cc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H16N2O/c1-2-4-16-14(3-1)9-13(11-20-16)7-12-8-15-5-6-18-17(15)19-10-12/h1-6,8,10,13H,7,9,11H2,(H,18,19)
• InChIKey: FZPWECLTNOXCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.982546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.406892
• LogD (pH = 7.4): 3.4907243
• Log P: 3.4919288
• Molar Refractivity: 78.4816 cm^3
• Polarizability: 30.7523 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.38
• LOG S: -4.87
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2