N-[3-(1,3-benzothiazol-2-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 474076
• Molecular Formular: C17H19N3OS2
• Molecular Mass: 345.48226
• Monoisotopic Mass: 345.09695424
• SMILES: c1(nc(sc1)CCC)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N3OS2/c1-2-6-15-20-13(11-22-15)17(21)18-10-5-9-16-19-12-7-3-4-8-14(12)23-16/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,18,21)
• InChIKey: GFLIZZFWKQUOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8238063
• LogD (pH = 7.4): 3.8239126
• Log P: 3.823914
• Molar Refractivity: 93.0028 cm^3
• Polarizability: 36.80596 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -4.72
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7