5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 573334
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H22N2O4/c1-14-9-20(25)19(12-23-14)22(26)24-7-8-28-21(13-24)17-4-3-16-11-18(27-2)6-5-15(16)10-17/h3-6,9-12,21H,7-8,13H2,1-2H3,(H,23,25)
• InChIKey: KVAQOMYJYNWYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}-2-methylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.101022
• LogD (pH = 7.4): 2.1010144
• Log P: 2.1010222
• Molar Refractivity: 107.3961 cm^3
• Polarizability: 41.764652 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.12
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3