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

• ChemBase ID: 544022
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1OC)C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C16H16ClN3O3/c1-22-12-6-8(5-11(17)15(12)23-2)10-7-14(21)20-16-9(10)3-4-13(18)19-16/h3-6,10H,7H2,1-2H3,(H3,18,19,20,21)
• InChIKey: ZDXPTNGJEDEMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.93439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0230913
• LogD (pH = 7.4): 2.361756
• Log P: 2.3684607
• Molar Refractivity: 89.7312 cm^3
• Polarizability: 33.133827 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: 2.64
• LOG S: -3.89
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3