2-{2-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 599867
• Molecular Formular: C26H24N4O
• Molecular Mass: 408.49496
• Monoisotopic Mass: 408.19501141
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2C/C=C/c2occc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C1N(C/C=C/c2ccco2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N4O/c1-29-23-13-5-4-12-22(23)28-26(29)25-24-20(19-10-2-3-11-21(19)27-24)14-16-30(25)15-6-8-18-9-7-17-31-18/h2-13,17,25,27H,14-16H2,1H3/b8-6+
• InChIKey: QQHMIVATCMZJQJ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1,3-benzodiazole
• Synonyms: 2-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-(1-methyl-1H-benzimidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7503576
• LogD (pH = 7.4): 4.8854256
• Log P: 4.8874598
• Molar Refractivity: 123.6885 cm^3
• Polarizability: 49.37239 Å^3
• Polar Surface Area: 49.99 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: 4.8
• LOG S: -6.41
• Polar Surface Area: 49.99 Å^2
• Rotatable Bonds: 4