2-(2H-1,3-benzodioxol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 742437
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: n1c(csc1CCC)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O3S/c1-2-3-16-18-12(9-22-16)8-17-15(19)7-11-4-5-13-14(6-11)21-10-20-13/h4-6,9H,2-3,7-8,10H2,1H3,(H,17,19)
• InChIKey: PKOLTFULIOFNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3831308
• LogD (pH = 7.4): 2.3838584
• Log P: 2.383868
• Molar Refractivity: 82.8188 cm^3
• Polarizability: 32.369255 Å^3
• Polar Surface Area: 60.45 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: 2.17
• LOG S: -3.38
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6