3-methoxy-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 366790
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-25-18-10-6-13-22(20(18)24)15-19(23)21-12-5-9-17(11-14-21)16-7-3-2-4-8-16/h2-4,6-8,10,13,17H,5,9,11-12,14-15H2,1H3
• InChIKey: IVLFODWUNIPGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyridin-2-one
• Synonyms: 3-methoxy-1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291616
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9406917
• LogD (pH = 7.4): 1.9406917
• Log P: 1.9406917
• Molar Refractivity: 98.7474 cm^3
• Polarizability: 37.2778 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.99
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4