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

• ChemBase ID: 791703
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(c2c(c(nc3c2CC(CC3)c2ccccc2)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CC(CC2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c22-11-17-20(19-9-7-15(12-25)26-19)16-10-14(13-4-2-1-3-5-13)6-8-18(16)24-21(17)23/h1-5,7,9,14,25H,6,8,10,12H2,(H2,23,24)
• InChIKey: ZASKYSHGHPKTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9825666
• LogD (pH = 7.4): 2.9842954
• Log P: 2.9843178
• Molar Refractivity: 100.5591 cm^3
• Polarizability: 38.687096 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: 4.21
• LOG S: -5.58
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3