3-methoxy-1-[(2-methoxypyridin-3-yl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 532210
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Cn1cccc(c1=O)OC
• InChI: InChI=1S/C13H14N2O3/c1-17-11-6-4-8-15(13(11)16)9-10-5-3-7-14-12(10)18-2/h3-8H,9H2,1-2H3
• InChIKey: LPAXSPFGEVOIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-[(2-methoxypyridin-3-yl)methyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-[(2-methoxypyridin-3-yl)methyl]pyridin-2-one
• Synonyms: 3-methoxy-1-[(2-methoxypyridin-3-yl)methyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.049474
• LogD (pH = 7.4): 1.0501198
• Log P: 1.050128
• Molar Refractivity: 68.893 cm^3
• Polarizability: 25.542473 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -1.62
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4