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

• ChemBase ID: 686665
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: c1(nc(sc1)CCC)C(=O)NCCCc1occc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C14H18N2O2S/c1-2-5-13-16-12(10-19-13)14(17)15-8-3-6-11-7-4-9-18-11/h4,7,9-10H,2-3,5-6,8H2,1H3,(H,15,17)
• InChIKey: IIQWVXGUQGRADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7224145
• LogD (pH = 7.4): 2.7224166
• Log P: 2.7224166
• Molar Refractivity: 75.0516 cm^3
• Polarizability: 28.410873 Å^3
• Polar Surface Area: 55.13 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: 2.59
• LOG S: -3.44
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 7