4-(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbonyl)morpholine-2-carboxylic acid

• ChemBase ID: 826184
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: CCn1cc(C(=O)N2CCOC(C2)C(=O)O)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C17H19N3O5/c1-3-19-8-12(14(21)11-5-4-10(2)18-15(11)19)16(22)20-6-7-25-13(9-20)17(23)24/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,23,24)
• InChIKey: KDHBBZLXYXBBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbonyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)morpholine-2-carboxylic acid
• Synonyms: 4-[(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-3-yl)carbonyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1721137
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9248261
• LogD (pH = 7.4): -3.0828009
• Log P: -1.214856
• Molar Refractivity: 89.3445 cm^3
• Polarizability: 33.47268 Å^3
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -2.81
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3