3-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 603207
• Molecular Formular: C16H14N4O3S
• Molecular Mass: 342.37236
• Monoisotopic Mass: 342.07866133
• SMILES: c1(n(ccn1)CCC(=O)Nc1nccs1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H14N4O3S/c21-14(19-16-18-5-8-24-16)3-6-20-7-4-17-15(20)11-1-2-12-13(9-11)23-10-22-12/h1-2,4-5,7-9H,3,6,10H2,(H,18,19,21)
• InChIKey: JGWUGQNBKAHVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.765605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6229467
• LogD (pH = 7.4): 2.1971867
• Log P: 2.2187963
• Molar Refractivity: 98.521 cm^3
• Polarizability: 34.021114 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.2
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5