7-amino-4-(3-hydroxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 720581
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc(O)ccc1
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1cccc(c1)O
• InChI: InChI=1S/C14H13N3O2/c15-12-5-4-10-11(7-13(19)17-14(10)16-12)8-2-1-3-9(18)6-8/h1-6,11,18H,7H2,(H3,15,16,17,19)
• InChIKey: ZYQWWNFQTOHGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(3-hydroxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(3-hydroxyphenyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(3-hydroxyphenyl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437061
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4307709
• LogD (pH = 7.4): 1.7655542
• Log P: 1.7761933
• Molar Refractivity: 73.9809 cm^3
• Polarizability: 26.764677 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.39
• LOG S: -1.67
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 1