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

• ChemBase ID: 371920
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)nc(sc1)Cc1ccccc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13-10-17(24-21-13)16-8-5-9-22(16)19(23)15-12-25-18(20-15)11-14-6-3-2-4-7-14/h2-4,6-7,10,12,16H,5,8-9,11H2,1H3
• InChIKey: MBSRLZFPELQHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8792348
• LogD (pH = 7.4): 2.8792403
• Log P: 2.8792403
• Molar Refractivity: 96.6636 cm^3
• Polarizability: 36.30305 Å^3
• Polar Surface Area: 59.23 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: 1.36
• LOG S: -2.94
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4