2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase ID: 325315
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2noc(c2)CCC)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N3O2S/c1-2-6-12-11-14(20-23-12)18(22)21-10-5-8-15(21)17-19-13-7-3-4-9-16(13)24-17/h3-4,7,9,11,15H,2,5-6,8,10H2,1H3
• InChIKey: XLGDVQMESXJAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• Synonyms: 2-{1-[(5-propyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7438624
• LogD (pH = 7.4): 3.743905
• Log P: 3.7439055
• Molar Refractivity: 92.5711 cm^3
• Polarizability: 36.131134 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: 2.02
• LOG S: -3.42
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4