3-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 572043
• Molecular Formular: C26H21N3O2
• Molecular Mass: 407.46384
• Monoisotopic Mass: 407.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=c1c(coc2c1cccc2)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H21N3O2/c30-26-17(16-31-23-11-4-2-8-20(23)26)15-29-14-12-19-18-7-1-3-9-21(18)28-24(19)25(29)22-10-5-6-13-27-22/h1-11,13,16,25,28H,12,14-15H2
• InChIKey: CPCZNMIDNLWUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}chromen-4-one
• Synonyms: 3-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0566673
• LogD (pH = 7.4): 4.0761065
• Log P: 4.07636
• Molar Refractivity: 119.7117 cm^3
• Polarizability: 47.22591 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.77
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3