7-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 396891
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N3O3/c17-14-4-2-10-11(8-15(20)19-16(10)18-14)9-1-3-12-13(7-9)22-6-5-21-12/h1-4,7,11H,5-6,8H2,(H3,17,18,19,20)
• InChIKey: BSVKVSNRJFQJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2475187
• LogD (pH = 7.4): 1.5861864
• Log P: 1.5928911
• Molar Refractivity: 82.9574 cm^3
• Polarizability: 30.48469 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.9
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1