N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 392059
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-6-7-17(11-21-13)25-12-18-10-19(23-26-18)20(24)22-16-8-14-4-2-3-5-15(14)9-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,22,24)
• InChIKey: MUWVPCDWENHYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1025362
• LogD (pH = 7.4): 2.3078067
• Log P: 2.3112485
• Molar Refractivity: 96.8384 cm^3
• Polarizability: 36.52863 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -5.52
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5