N-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 322534
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O3S/c1-27-20-9-5-4-8-19(20)25-13-17-12-18(23-26-17)21(24)22-16-10-14-6-2-3-7-15(14)11-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24)
• InChIKey: NABJDISYCSUECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.025768
• LogD (pH = 7.4): 4.025763
• Log P: 4.025768
• Molar Refractivity: 107.1627 cm^3
• Polarizability: 40.54 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -6.43
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5