2-amino-8-hydroxy-4-(oxolan-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase ID: 655427
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)C1COCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1COCC1)CCc1c2ccc(c1)O
• InChI: InChI=1S/C18H17N3O2/c19-8-15-16(11-5-6-23-9-11)14-3-1-10-7-12(22)2-4-13(10)17(14)21-18(15)20/h2,4,7,11,22H,1,3,5-6,9H2,(H2,20,21)
• InChIKey: LMLAUBBESCIVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-hydroxy-4-(oxolan-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-8-hydroxy-4-(oxolan-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• Synonyms: 2-amino-8-hydroxy-4-(tetrahydrofuran-3-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7232041
• LogD (pH = 7.4): 2.7171721
• Log P: 2.7257063
• Molar Refractivity: 88.724 cm^3
• Polarizability: 33.999043 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -4.99
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 1