7-amino-4-[3-(ethoxymethyl)-4-methoxyphenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 822695
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C18H21N3O3/c1-3-24-10-12-8-11(4-6-15(12)23-2)14-9-17(22)21-18-13(14)5-7-16(19)20-18/h4-8,14H,3,9-10H2,1-2H3,(H3,19,20,21,22)
• InChIKey: JDXLIBDLQKVNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8092946
• LogD (pH = 7.4): 2.147967
• Log P: 2.154672
• Molar Refractivity: 94.7789 cm^3
• Polarizability: 34.889442 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.56
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5