7-amino-4-(2-fluoro-4,5-dimethoxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 529953
• Molecular Formular: C16H16FN3O3
• Molecular Mass: 317.3149432
• Monoisotopic Mass: 317.11756961
• SMILES: c12NC(=O)CC(c3c(cc(c(c3)OC)OC)F)c2ccc(n1)N
• Canonical SMILES: COc1cc(c(cc1OC)F)C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C16H16FN3O3/c1-22-12-5-10(11(17)7-13(12)23-2)9-6-15(21)20-16-8(9)3-4-14(18)19-16/h3-5,7,9H,6H2,1-2H3,(H3,18,19,20,21)
• InChIKey: NYCRIEQOQHFQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(2-fluoro-4,5-dimethoxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(2-fluoro-4,5-dimethoxyphenyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(2-fluoro-4,5-dimethoxyphenyl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5621378
• LogD (pH = 7.4): 1.9004242
• Log P: 1.907118
• Molar Refractivity: 85.1428 cm^3
• Polarizability: 30.926035 Å^3
• Polar Surface Area: 86.47 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: 2.04
• LOG S: -3.26
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3