N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 412973
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(onc2)CCC)CCC1
• Canonical SMILES: CCCc1oncc1C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-2-6-16-14(11-20-25-16)18(24)21-13-7-5-10-23(12-13)19-22-15-8-3-4-9-17(15)26-19/h3-4,8-9,11,13H,2,5-7,10,12H2,1H3,(H,21,24)
• InChIKey: CCLDDEWGTACFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-5-propyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7781062
• LogD (pH = 7.4): 3.778559
• Log P: 3.7785652
• Molar Refractivity: 102.0226 cm^3
• Polarizability: 39.100464 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.24
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5