2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 451289
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N3OS/c1-11-17-12(10-20-11)9-19-8-4-6-14(19)16-18-13-5-2-3-7-15(13)21-16/h2-3,5,7,10,14H,4,6,8-9H2,1H3
• InChIKey: LXLRPZQNRAGRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6682924
• LogD (pH = 7.4): 2.575517
• Log P: 2.61669
• Molar Refractivity: 81.5252 cm^3
• Polarizability: 32.960682 Å^3
• Polar Surface Area: 42.16 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: 2.0
• LOG S: -2.08
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3