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

• ChemBase ID: 478211
• Molecular Formular: C28H24N2O3
• Molecular Mass: 436.50176
• Monoisotopic Mass: 436.17869264
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1c(=O)c2c(oc1)cccc2
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C28H24N2O3/c1-32-20-8-6-7-18(15-20)27-26-22(21-9-2-4-11-24(21)29-26)13-14-30(27)16-19-17-33-25-12-5-3-10-23(25)28(19)31/h2-12,15,17,27,29H,13-14,16H2,1H3
• InChIKey: KUEIHBHHFAYKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7724833
• LogD (pH = 7.4): 4.9007926
• Log P: 4.9027
• Molar Refractivity: 128.7789 cm^3
• Polarizability: 50.641533 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -5.11
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 3