3-(propan-2-yl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 711335
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1c(cc(o1)CN1C(c2nccs2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCCC1c1nccs1)C
• InChI: InChI=1S/C14H19N3OS/c1-10(2)12-8-11(18-16-12)9-17-6-3-4-13(17)14-15-5-7-19-14/h5,7-8,10,13H,3-4,6,9H2,1-2H3
• InChIKey: GJAWEGDPRZXUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 3-isopropyl-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-isopropyl-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5739625
• LogD (pH = 7.4): 2.5924063
• Log P: 2.6482675
• Molar Refractivity: 76.1474 cm^3
• Polarizability: 29.140247 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -2.16
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3