3,5-dimethyl-4-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase ID: 319872
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-9(2)14-8-12(18-22-14)16(20)19-7-5-6-13(19)15-10(3)17-21-11(15)4/h8-9,13H,5-7H2,1-4H3
• InChIKey: GBDFUZMACWNVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC Traditional name: 4-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-{1-[(5-isopropylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9941647
• LogD (pH = 7.4): 1.9942045
• Log P: 1.994205
• Molar Refractivity: 83.1521 cm^3
• Polarizability: 30.406681 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -2.72
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3