5,6-dimethyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 652603
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2ccccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-12-10-15(19(24)21-13(12)2)20(25)23-9-8-17-16(11-23)18(22-26-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: PAALJROOVOZTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5432291
• LogD (pH = 7.4): 1.5431348
• Log P: 1.5432309
• Molar Refractivity: 99.9526 cm^3
• Polarizability: 37.98922 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.65
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2