2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase ID: 662885
• Molecular Formular: C21H17N3O2S
• Molecular Mass: 375.44358
• Monoisotopic Mass: 375.1041478
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H17N3O2S/c25-21(15-13-26-23-19(15)14-7-2-1-3-8-14)24-12-6-10-17(24)20-22-16-9-4-5-11-18(16)27-20/h1-5,7-9,11,13,17H,6,10,12H2
• InChIKey: BPCCONYYELIINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• Synonyms: 2-{1-[(3-phenyl-4-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2244353
• LogD (pH = 7.4): 4.2244782
• Log P: 4.2244787
• Molar Refractivity: 103.4326 cm^3
• Polarizability: 41.634274 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: 1.8
• LOG S: -3.47
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3