N-(2H-1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 653062
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O3S/c1-2-3-14-17-11(8-21-14)15(18)16-7-10-4-5-12-13(6-10)20-9-19-12/h4-6,8H,2-3,7,9H2,1H3,(H,16,18)
• InChIKey: YHOJHQXOQIJCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.583539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7080789
• LogD (pH = 7.4): 2.708081
• Log P: 2.708081
• Molar Refractivity: 78.9176 cm^3
• Polarizability: 30.343206 Å^3
• Polar Surface Area: 60.45 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: 2.75
• LOG S: -3.77
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5