5-methyl-2-(3-methylthiophen-2-yl)-4-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-1,3-oxazole

• ChemBase ID: 494977
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)N2CCCC2)cccc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1ccccc1C(=O)N1CCCC1)c1sccc1C
• InChI: InChI=1S/C21H22N2O3S/c1-14-9-12-27-19(14)20-22-17(15(2)26-20)13-25-18-8-4-3-7-16(18)21(24)23-10-5-6-11-23/h3-4,7-9,12H,5-6,10-11,13H2,1-2H3
• InChIKey: XMODWUJRXBCYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(3-methylthiophen-2-yl)-4-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-1,3-oxazole
• IUPAC Traditional name: 5-methyl-2-(3-methylthiophen-2-yl)-4-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-1,3-oxazole
• Synonyms: 5-methyl-2-(3-methyl-2-thienyl)-4-{[2-(pyrrolidin-1-ylcarbonyl)phenoxy]methyl}-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7821012
• LogD (pH = 7.4): 3.7821019
• Log P: 3.7821019
• Molar Refractivity: 115.9162 cm^3
• Polarizability: 40.366627 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -4.95
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5