2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 775560
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C20H19N3O5/c1-26-14-4-2-12-3-5-15(9-13(12)8-14)27-11-18-22-17(10-28-18)20(25)23-16-6-7-21-19(16)24/h2-5,8-10,16H,6-7,11H2,1H3,(H,21,24)(H,23,25)
• InChIKey: GOWGLURCLNKLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84218544
• LogD (pH = 7.4): 0.8421789
• Log P: 0.8421855
• Molar Refractivity: 99.1319 cm^3
• Polarizability: 39.1462 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.89
• LOG S: -2.53
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6