2-amino-4-[5-(hydroxymethyl)furan-2-yl]-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 597044
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c12nc(c(c(c3oc(cc3)CO)c1CCCC2c1ccccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CCCC2c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c22-11-17-19(18-10-9-14(12-25)26-18)16-8-4-7-15(20(16)24-21(17)23)13-5-2-1-3-6-13/h1-3,5-6,9-10,15,25H,4,7-8,12H2,(H2,23,24)
• InChIKey: IMGDZIQSFKPADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.240049
• LogD (pH = 7.4): 3.2402818
• Log P: 3.240285
• Molar Refractivity: 100.585 cm^3
• Polarizability: 38.762672 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.88
• LOG S: -5.3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3