3-(3-oxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 225541
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N4O2/c27-21(10-12-26-14-23-18-7-3-2-6-16(18)22(26)28)25-11-9-20-17(13-25)15-5-1-4-8-19(15)24-20/h1-8,14,24H,9-13H2
• InChIKey: BEPMRQDJTPRLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-oxo-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)quinazolin-4-one
• Synonyms: 3-[3-oxo-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)propyl]-4(3H)-quinazolinone

Database IDs

• PubChem SID: 164281451
• PubChem CID: 51315120

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.9
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3

JChem

• Acid pKa: 15.514254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8558421
• LogD (pH = 7.4): 1.8582163
• Log P: 1.8582467
• Molar Refractivity: 109.1923 cm^3
• Polarizability: 41.301197 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds