6-(1,4-dioxan-2-ylmethyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 573813
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(=O)n(ccc2c1cccn2)CC1OCCOC1
• Canonical SMILES: C(n1ccc2c(c1=O)cccn2)C1COCCO1
• InChI: InChI=1S/C13H14N2O3/c16-13-11-2-1-4-14-12(11)3-5-15(13)8-10-9-17-6-7-18-10/h1-5,10H,6-9H2
• InChIKey: HGRVJJVQQVCQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,4-dioxan-2-ylmethyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-(1,4-dioxan-2-ylmethyl)-1,6-naphthyridin-5-one
• Synonyms: 6-(1,4-dioxan-2-ylmethyl)-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35519373
• LogD (pH = 7.4): 0.35814777
• Log P: 0.3581856
• Molar Refractivity: 65.5167 cm^3
• Polarizability: 24.947927 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.18
• LOG S: -2.46
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2