ethyl 4-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanoate

• ChemBase ID: 621474
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C16H17N3O4/c1-3-23-14(20)5-4-7-19-8-6-13-12(16(19)21)9-11(10-17)15(18-13)22-2/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: OENKBXCIHHPARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanoate
• IUPAC Traditional name: ethyl 4-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)butanoate
• Synonyms: ethyl 4-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3631362
• LogD (pH = 7.4): 1.3631362
• Log P: 1.3631362
• Molar Refractivity: 83.2835 cm^3
• Polarizability: 31.2898 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -4.15
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 7