3-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-5-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 661441
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)14-7-11(17-20-14)13-5-4-6-18(13)15(19)12-8-21-10(3)16-12/h7-9,13H,4-6H2,1-3H3
• InChIKey: USFIRXZROVSQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• Synonyms: 5-isopropyl-3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-2-yl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.314243
• LogD (pH = 7.4): 2.3142467
• Log P: 2.314247
• Molar Refractivity: 81.1709 cm^3
• Polarizability: 30.435478 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.18
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3