2-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 522655
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N2O2/c1-17-7-3-4-8-20(17)25-24-22(21-9-5-6-10-23(21)26-24)13-14-27(25)15-18-11-12-19(29-18)16-28-2/h3-12,25-26H,13-16H2,1-2H3
• InChIKey: KCSXJORMXSZTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-{[5-(methoxymethyl)-2-furyl]methyl}-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8239248
• LogD (pH = 7.4): 4.801496
• Log P: 4.8514533
• Molar Refractivity: 116.6464 cm^3
• Polarizability: 45.85057 Å^3
• Polar Surface Area: 41.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.98
• LOG S: -5.37
• Polar Surface Area: 41.4 Å^2
• Rotatable Bonds: 4