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

• ChemBase ID: 542983
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1nc2c(s1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N3O2S/c1-2-5-11-10-13(19-21-11)16(20)17-9-8-15-18-12-6-3-4-7-14(12)22-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,20)
• InChIKey: NIMOOAVQCBKHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1393888
• LogD (pH = 7.4): 3.1394835
• Log P: 3.1394885
• Molar Refractivity: 85.0875 cm^3
• Polarizability: 33.17762 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.84
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6