2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase ID: 664945
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2cc(no2)c2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)c1noc(c1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18N4OS/c1-2-9-19-16(7-1)22-20(26-19)18-8-5-11-24(18)13-14-12-17(23-25-14)15-6-3-4-10-21-15/h1-4,6-7,9-10,12,18H,5,8,11,13H2
• InChIKey: RJECHJKQDIOBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• Synonyms: 2-(1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.091205
• LogD (pH = 7.4): 3.6703691
• Log P: 3.956062
• Molar Refractivity: 100.4521 cm^3
• Polarizability: 41.289677 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -2.68
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4