6-[1-(azepan-1-yl)-1-oxopropan-2-yl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 547659
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(c(=O)c2c(cc1)nccc2)C(C(=O)N1CCCCCC1)C
• Canonical SMILES: O=C(C(n1ccc2c(c1=O)cccn2)C)N1CCCCCC1
• InChI: InChI=1S/C17H21N3O2/c1-13(16(21)19-10-4-2-3-5-11-19)20-12-8-15-14(17(20)22)7-6-9-18-15/h6-9,12-13H,2-5,10-11H2,1H3
• InChIKey: BDQSLWOJGNNNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(azepan-1-yl)-1-oxopropan-2-yl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-[1-(azepan-1-yl)-1-oxopropan-2-yl]-1,6-naphthyridin-5-one
• Synonyms: 6-(2-azepan-1-yl-1-methyl-2-oxoethyl)-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.450443
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5430403
• LogD (pH = 7.4): 1.5459491
• Log P: 1.5459863
• Molar Refractivity: 84.6656 cm^3
• Polarizability: 32.11019 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.17
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2