2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase ID: 580370
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: c12nc(c(c(c1CCc1c2cccc1OC)c1oc(cc1)CO)C#N)N
• Canonical SMILES: OCc1ccc(o1)c1c(C#N)c(N)nc2c1CCc1c2cccc1OC
• InChI: InChI=1S/C20H17N3O3/c1-25-16-4-2-3-13-12(16)6-7-14-18(17-8-5-11(10-24)26-17)15(9-21)20(22)23-19(13)14/h2-5,8,24H,6-7,10H2,1H3,(H2,22,23)
• InChIKey: WNLJUDZZPHBZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-7-methoxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• Synonyms: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-7-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.675773
• LogD (pH = 7.4): 2.6758447
• Log P: 2.6758459
• Molar Refractivity: 98.3647 cm^3
• Polarizability: 38.956688 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.7
• LOG S: -6.27
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 3